CH0001: Fundamental Aspects of Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH0001
External Subject Code 100417
Number of Credits 10
Level L3
Language of Delivery English
Module Leader Dr Sankar Meenakshisundaram
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module introduces basic descriptions of elemental properties and the periodic table, solid and molecular structures and bonding, and relates these to the electronic structure of atoms. The mole as a unit is introduced so that a quantitative treatment of stoichiometry can be considered. Practical work introduces the use and handling of basic chemical equipment, and illustrates the behaviour of simple chemical substances.

On completion of the module a student should be able to

Knowledge

a) describe the basic physical and chemical properties of elements, compounds, mixtures, substances;

b) define the relative molecular mass and molar mass of elements and compounds and the concept of stoichiometry in chemical reactions;

c) recognise the classification of the elements in the periodic table, and be aware of the general trends across a period and down a group;

d) identify the fundamental particles in an atom and recall how each one was discovered;

e) label the quantum numbers in an atom and reproduce the electronic configuration of atoms using the aufbau principle;

f) describe the different types of bonding between atoms and molecules;

g) identify the different structures of solid materials;

h) describe how VSEPR can be used to predict shapes of molecules.

Understanding

a) carry out basic calculations on moles and molarity, and solve problems based on concentrations of masses in solutions;

b) manipulate and balance simple chemical equations;

c) predict the chemical reactivity of the elements based on their position in the periodic table;

d) demonstrate how the aufbau principle can be used to predict reactivity;

e) distinguish between ionic and covalent compounds;

f) predict properties of compounds based on an understanding of intra- and intermolecular interactions;    

g) assess the role of hydrogen bonding for influencing the properties of simple molecules.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

8 x 1h asynchronous lecture recordings, 8 x 1h synchronous lectures, 8 X face-to-face problem sessions 1 x 4.5h laboratory work.

Skills that will be practised and developed

The student should be able to:

a) carry out simple chemical calculations, including molar concentrations, percentage yields and conversions from grams to moles (and vice versa);

b) follow written chemical instructions and report results in an appropriate style;

c) carry out simple laboratory experiments, including titrations and gravimetric analysis.

How the module will be assessed

A written exam (1 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and assignments) will allow the student to demonstrate his/her ability to judge and critically review relevant information.  Practical skills will be assessed via a series of laboratory-based exercises.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 60 FUNDAMENTAL ASPECTS OF CHEMISTRY 2
Practical-Based Assessment 40 CH0001 Practicals N/A

Syllabus content

Lectures

Introduction to chemistry – physical/chemical properties of substances. Law of chemical change, atomic mass/relative molar mass. The concepts of the mole, molar mass and Avogadro’s number. Equations and the mole. Concentration and molarity. Titrations and standard solutions.

History and features of the Periodic Table. Groups and rows, trends in the Table. Formulae of binary compounds. Introduction to atomic structure, Dalton’s atomic theory. Electrons, atomic nucleus, nucleides and isotopes.

Introduction to the Bohr model of the atom, Quantum numbers, shapes of atomic orbitals, orbital energies. Electronic configuration of atoms – exclusion principle, Hund’s rules, aufbau principle. Periodicity of physical and chemical properties, atomic radii, ionisation energy, electronegativity. Trends in chemical properties.

Bonding in compounds - ionic and covalent. Ionic lattices, lattice energy and Born-Haber cycle. Valency. Covalent bonds as electron “sharing”, covalent bonds as overlapping atomic orbitals. Concept of dipoles in binding and van der Waals interactions. Nature of hydrogen bonds.

Covalent bonds, polarity.

Characteristic properties of covalent, metallic and ionic compounds.

Predicting Lewis structures and 3-dimentional shapes of simple molecules (VSEPR) and assessing whether molecules have permanent molecular dipole moments. Multiple bonds and hydrogen bonds.

 Practical Work & Workshops

Assembling and using glassware (a video demonstration), titrimetric exercises including use of burettes and pipettes (measurement of errors and standardisation of HCl solution), precipitation titrations including determination of relative molecular masses of unknown substances, analysis of properties-bonding relationships for a series of unknown compounds and finally prediction of molecular shapes using VSEPR (via Internet resource material).


CH0002: Thermodynamics, Kinetics and Equilibria

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH0002
External Subject Code 101050
Number of Credits 10
Level L3
Language of Delivery English
Module Leader Dr Alison Paul
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module provides the basis for a quantitative understanding of (i) the kinetic theory of gases (which is developed to consider the nature of liquids and solids); (ii) equilibria and the concepts of the equilibrium constant and of pH; (iii) energy changes in chemical reactions and the fundamental principles of thermodynamics; (iv) the rates of chemical reactions and the concepts of the rate determining step and the activation energy.

On completion of the module a student should be able to

Knowledge:

a) explain the concept of dynamic equilibrium and define an equilibrium constant;

b) extend the concept to sparingly soluble salts and acid dissociation;

c) state Le Chatelier’s principle;

d) describe Brønsted’s theory of acids and bases and the concept of pH;

e) state the empirical laws of Gay-Lussac, Avogadro, Boyle and Charles, and their summary in the Ideal Gas Law; recognise Graham’s law;

f) be aware of intermolecular forces and how these give rise to non-ideality in gases and liquids;

g) state Dalton’s law of ideal mixtures; Raoult’s law;

h) explain enthalpy changes and use Hess’s law.

Understanding

a) calculate equilibrium constants from titration results;

b) manipulate the equation for an equilibrium constant to derive concentrations;

c) predict the effect of changes to a chemical system at equilibrium;

d) understand the principles of buffer solutions;

e) explain the concept of absolute zero and the Kelvin temperature scale;

f) discuss the assumptions in the Ideal Gas Law and describe the conditions under which it is valid, and use it to calculate gas properties;

g) calculate standard enthalpy changes and rate constants;

h) understand the factors that affect reaction rates and recognise an order of reaction.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

16 x 1h  lectures, 5 x 1h seminars, 3 x 2h workshops, and 2 x 3h practicals.

Skills that will be practised and developed

On completion of the module rhe student should:

a) be able to interpret experimental observations in terms of molecular properties of the system;

b) have an appreciation of the requirement for accuracy and precision in obtaining, recording and reporting experimental measurements;

c) have experience in using experimental data to calculate constants.

How the module will be assessed

A written exam (1 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and assignments) will allow the student to demonstrate his/her ability to judge and critically review relevant information.  Practical skills will be assessed via a series of laboratory-based exercises.

Assessment Breakdown

Type % Title Duration(hrs)
Practical-Based Assessment 40 Practicals and Workshops N/A
Exam - Spring Semester 60 THERMODYNAMICS KINETICS & EQUILIBRIA 1

Syllabus content

Lectures

Equilibria and pH:

The concept of a dynamic equilibrium, the equilibrium constant, Le Chatelier's principle. The solubility constant for sparingly soluble salts. Bronsted's theory of acids and bases, the concept of pH. The acid dissociation constant, pH titrations and buffer solutions.

The Kinetic Theory of Gases:

The gas laws of Gay-Lussac, Avogadro, Boyle, Graham and Charles. Absolute zero and the Kelvin temperature scale. The ideal gas law. Non ideality in gases and liquids. Types of intermolecular forces. Dalton’s Law of ideal mixtures.

Liquids and Solids:

Intermolecular forces, vapour pressure, surface tension, Raoult’s law, phase changes.

Energy Changes in Chemical Reactions:

The concept of enthalpy. Exothermic and endothermic reactions. Hess' law and simple Born Haber cycles.

Rates of Chemical Reactions:

The concept of rate. The law of mass action, the order of reaction, the rate equation and the rate constant. Comparing experimental data with the integrated rate equations. The rate determining step. The effect of temperature on reaction rates, the Arrhenius equation and the concept of the activation energy. Catalysis.

Practical work & Workshops

These sessions provide experience in acquiring, recording and interpreting experimental data as well as reinforcing, through application, the concepts taught in the lectures. There will be a mixture of practical work in which the aim is to make and record accurate observations and ‘dry’ experiments in which the emphasis is on calculation and interpretation.


CH0003: Chemistry of Organic Compounds

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH0003
External Subject Code 100422
Number of Credits 10
Level L3
Language of Delivery English
Module Leader Dr David Miller
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module introduces the main types of organic compounds by reference to simple systems and to specific compounds of industrial, biological and medical importance. The more important reactions of each of these types are described, and are explained in terms of the electronic structure of the functional groups involved. The practical work illustrates the basic techniques involved in the preparation, isolation, and purification of organic compounds.

On completion of the module a student should be able to

Knowing:

  • Demonstrate awareness of the structures, properties and reactions of common classes of organic compound.
  • Describe how organic compounds can be separated and analysed.

 

Acting:

  • Predict and represent chemical reactions of common functional groups in organic chemistry.
  • Perform basic laboratory procedures, chemical calculations and reporting.

 

Being:

  • Retrieve and communicate chemical information.
  • Act upon written and oral instructions to achieve objectives under time pressure.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Content will be delivered primarily using lectures (16 x 1 h across half a semester). This will address the learning outcomes under the ‘Knowing’ heading. There will be 5 x 1 h seminars which will include problem solving in organic chemistry to consolidate knowledge and give practice related to the first “Acting” learning outcome.

 

Workshops (2 x 1 h, formative) will be used to illustrate how organic compounds are separated and analysed (“Knowing” and “Acting” Learning Outcomes). A further workshop (3 h) will involve information retrieval and communication.

 

Laboratory sessions (2 x 3 h) will give practical experience in procedures and reporting.

Skills that will be practised and developed

Chemistry specific skills will include:

  • safely using corrosive and volatile chemicals;
  • purification of organic compounds by crystallisation;
  • following written chemical instructions and reporting results in an appropriate style;
  • drawing chemical structures;
  • mole and yield calculations;
  • predicting reactions of common functional groups.

 

Transferable skills:

  • Searching for chemical information and evaluating its reliability;
  • Presenting and reporting in written form;
  • Working under time pressure.

How the module will be assessed

Summative assessment: A written exam (1 h) will test the ability to demonstrate the “Knowing” learning outcomes and to apply these to previously unseen problems (“Acting”). Laboratory practicals will assess the ability to follow instructions, perform procedures, report on findings and work under time pressure. A workshop will involve searching for, retrieving and communicating chemical information in writing.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (1 h) or submit additional written coursework during the Resit Examination Period. 

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 60 CHEMISTRY OF ORGANIC COMPOUNDS 1
Practical-Based Assessment 40 Practicals and Workshops N/A

Syllabus content

Mandatory content:

Structure and bonding in organic compounds.

Representing organic molecules.

Nomenclature of simple organic compounds.

Organic functional groups.

Stable molecules vs. reactive intermediates (carbocations and radicals).

Double bond equivalents.

Organic reactivity – nucleophiles and electrophiles.

 

Structures, reactions and applications of common classes of organic molecules:

Hydrocarbons – alkanes and alkenes (addition reactions).

Haloalkanes – substitution and elimination.

Alcohols – physical properties, dehydration to alkenes, reaction as a nucleophile.

Amines – bases, conversion to amides. Amino acids.

Aldehydes/ketones – colour tests (DNPH, Tollens’, Fehling’s), oxidation and reduction.

Carboxylic acids – acid/base chemistry, hydrogen bonding, structure of carboxylate anion, natural occurrence.

Acid chlorides and anhydrides – use for making esters and amides.

Esters – synthesis, hydrolysis, polymers, natural occurrence.

Amides – synthesis, structure – planarity, polymers, natural occurrence (peptides and proteins).

Aromatic compounds –delocalisation, substitution reactions with Brand nitration.

 

Techniques and methods in organic chemistry – practical preparative procedures with basic glassware. Recording and interpreting experimental results.

Separation techniques – filtration, solvent extraction, distillation, chromatography and recrystallisation. Melting point as an indication of purity. Calculation of percentage yield.

Basic principles of organic structure determination (IR, UV and NMR spectroscopy, CHN analysis, mass spectrometry). 


CH0004: Inorganic and Redox Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH0004
External Subject Code 101043
Number of Credits 10
Level L3
Language of Delivery English
Module Leader Dr Emma Richards
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module introduces the idea of periodicity in the properties of elements and covers a general range of topics. Some basic chemistry of hydrogen and selected elements from the periodic table is discussed. Simple coordination chemistry of metal ions in solution and the ideas of oxidation and reduction in relation to oxidation state changes and electron transfer are addressed. The principles and practice of quantitative analysis are also explored.

On completion of the module a student should be able to

  • Define oxidation states for a wide variety of chemical species.
  • Calculate and use moles and concentration terms.
  • Describe trends in the periodic table and outline characteristic traits of each block of elements.
  • Define oxidation number, ionisation energy, electron affinity, effective nuclear charge, covalent and ionic radii.

Outline the general chemical and physical properties of elements in each group and provide details of how these react with a variety of species.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The topics laid out in the syllabus will be introduced through 16 x 1 hour lectures. The lectures will be supplemented by 5 x 1 hour seminars in which the application of the knowledge acquired to problem solving will be emphasised.

 

Students will also take part in 3 x 2 hour workshops in which they will be perform problem solving activities.

 

Practical laboratory skills will be developed in 1 x 4.5 hour laboratory sessions.

Skills that will be practised and developed

Students will be expected to refer to the literature to build on the knowledge acquired in this module. The skills practised include the application of knowledge to solve previously unseen problems. Maintenance of a safe working environment will be particularly underlined during the laboratory sessions.

 

Transferable skills include following instructions/procedures correctly, making observations and recording results. Working as a team and management of time will also be practised.

How the module will be assessed

Formative assessment: Two workshops will be assessed formatively with written or oral feedback being provided. This is to provide practice in the application of acquired knowledge to solve problems.

 

Summative assessment:

A written exam will determine the level of knowledge, understanding of concepts and ability to apply this in the solution of problems. A workshop session will test the ability to understand, manipulate and interpret data. The practical sessions will assess the ability to carry out laboratory experiments and grasp the significance of the results.

 

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (1h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 60 INORGANIC & REDOX CHEMISTRY 1
Practical-Based Assessment 40 Practicals and Workshops N/A

Syllabus content

The module introduces a range of general topics all of which are required for completion of the module. These are:

 

Ionic and covalent bonding.

 

Chemical formulae.

 

Oxidation states and rules for definition. Reduction and oxidation processes, half-reaction, and overall stoichiometry.

 

Types of chemical reaction. Application of redox reaction – electrochemistry (Galvanic cells) and corrosion.

 

Quantitative analysis and estimation and treatment of errors.

 

Acids, bases and pH.

 

Introduction to the periodic table and the trends in properties. Ionisation energies, electron affinities, effective nuclear charge, ionic/covalent radii.

 

Chemical and physical properties of Group 1 and 2 elements, their reactions with water and oxygen and the solubilities of their sulphates and carbonates.

 

Introduction to the properties of transition metals and d-block elements. Complex formation, ligands, coordination number, chelate effect and the origin of coloured species.

 

Introduction to the p-block. Elements of Groups 13 and 14. Covalency of bonds formed and the occurrence of allotropes. Group 16 and 17 and the reactivity of halogens with hydrogen. Noble gases and their non-reactivity.

 

Laboratory work will include studies of Group 1 and Group 2 elements and redox titrations to determine the purity of iron.

 

Workshops will focus on the use of titration results for chemical analysis.


CH0005: Introduction to Green and Sustainable Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH0005
External Subject Code 100417
Number of Credits 10
Level L3
Language of Delivery English
Module Leader Dr Sankar Meenakshisundaram
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module introduces the problems associated with greenhouse gas emissions, air pollution, plastic contamination, feedstock availability. After introducing the challenges, this module presents the concept of green chemistry, role of chemistry in addressing the above-mentioned challenges; metrics associated green chemistry, and sustainable production of chemicals and fuels from renewable feedstock such as waste biomass including the differences between linear economy and circular economy. This module further introduces catalytic methodologies as a greener alternative to conventional chemical synthesis. 

On completion of the module a student should be able to

Knowledge

a) describe the challenges such as climate change, environmental pollution, CO2emission, waste generation;

b) identify specific issues associated with using conventional feedstock for producing chemicals and energy;

c) define the metrics such as E-factor and Atom Economy used in green chemistry;

d) appreciate the importance of catalytic processes against reactions using stoichiometric reagents;

e) identify sustainable alternative feedstock to produce chemicals and fuels;

f) appreciate the difference between linear economy and circular economy;

Understanding

a) calculate the E-factor and Atom Economy for simple chemical reactions;

b) between two reactions identify which one is greener using the above metrics

c) identify sustainable and renewable feedstock;

e) identify environmentally benign waste products and hazardous waste in a given chemical reaction; 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

8 x 1h asynchronous lecture recordings, 8 X 1h synchronous lectures, 1 x 3h group presentation .

Skills that will be practised and developed

The student should be able to:

a) carry out simple calculations, including molecular weight, E-factor calculation and atom economy calculation;

b) classify a reaction’s greenness using the above metrics;

c) differentiate a catalytic process from a non-catalytic process involving stoichiometric reagents

How the module will be assessed

A written exam will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and assignments) will allow the student to demonstrate his/her ability to judge and critically review relevant information and present. 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 40 Coursework workshop N/A
Exam - Spring Semester 60 Exam - Introduction to Green and Sustainable chemistry 1

Syllabus content

Lectures

Introduction to Green Chemistry and concepts of Sustainability. Source of environmental contamination including greenhouse gases and solid and liquid pollutants. Carbon capture and utilisation.

Society’s demands on chemicals and energy. Current and alternative sources of energy. Energy storage, batteries and hydrogen economy. 

Biomass and circular economy. Concept of zero waste. 

Introduction to life cycle analysis and sustainability. Measure of sustainability including the concepts on E-factor and atom economy. 

Introduction to homogeneous, heterogeneous and enzymatic catalysis and how catalytic processes are environmentally benign compared to reactions involving stoichiometric reagents.  ,.

Assignment & Workshop

In this, students will be given an opportunity to choose a real world problem, relevant to green and sustainable future, analyse the problems and come with a possible solution for this problem. The solution will be presented to their peers along with the staff members. This gives the students an opportunity in problem solving, teamwork and communication skills.  


CH0006: Introduction to Forensic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH0006
External Subject Code 100388
Number of Credits 10
Level L3
Language of Delivery English
Module Leader Dr Mark Elliott
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module introduces the fundamental concepts of forensic chemistry. It will explain some of the key concepts relating to the chemical analysis of forensic evidence, for a range of trace and contact evidence such as DNA, body fluids, drugs, fingerprints and gunshot residue. A range of modern analytical methods will be covered.

On completion of the module a student should be able to

Knowing(these are things that students will need to be able to do to pass the module)

Demonstrate awareness of the types of forensic evidence and how they can be used to lead to criminal convictions.

Describe how chemical analysis can be applied to forensic problems for a range of types of evidence.

Describe the application of modern instrumental methods to the resolution of chemistry problems of a forensic nature.

 

Acting(performance in this area will enable students to obtain more than a basic pass)

Appreciate the relevance of the different chemical methods to forensic problems, and understand (at an appropriate level) the molecular basis of forensic science.

Propose plausible investigation routes for the evaluation of a range of crime scene evidence covering a range of scenarios.

 

Being(performance in this area will enable students to obtain more than a basic pass)

Research and assess examples of forensic evidence as obtained from specific crime scenes, and to communicate the results of a forensic investigation in a critical manner.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Content will be delivered primarily using lectures (16 h across one semester). This will address the ‘Knowing’ and ‘Acting’ learning outcomes, while guidance in the retrieval of information will address the ‘Being’ learning outcome.

Workshops (4 x 2 h, two formative, two summative) will be used to deliver practical skills, analytical skills and to reinforce key principles.

Skills that will be practised and developed

Chemistry-specific skills will focus on developing an appreciation of molecular structure (drugs, substances of abuse, biological molecules), and how this relates to methods for chemical analysis.

An appreciation of the social importance of forensic chemistry (and hence chemistry in general) will be developed through examination of case studies.

Analytical and numerical skills will be practised by application of quantitative analytical methods to toxicological problems.

This module develops a number of transferable skills, such as problem-solving, information retrieval and numeracy, all of which are important for enhancing employability.

How the module will be assessed

Formative assessment: Two of the four workshops will be assessed formatively, and feedback provided, either orally or in written form.

Summative assessment: A written exam (1 h) will test the students’ ability to demonstrate their knowledge, understanding and application of the syllabus content. Two workshops will be assessed summatively, assessing aspects such as information retrieval and analysis and numerical skills.

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Students who are permitted by the Examining Board to be reassessed in this module during the same academic year will set an examination (1 h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 40 Coursework workshop N/A
Exam - Autumn Semester 60 Intro to Forensic Chemistry 1

Syllabus content

An introduction to forensic science and how chemistry is key to the success of this field. Brief introduction to drugs – cannabis, heroin, cocaine, amphetamines, LSD and barbiturates.

Identification of the drugs of abuse: schemes for identification of trace and bulk samples. Sampling techniques, presumptive tests, thin layer chromatography and instrumental techniques (GC, IR, GC-MS, GC-IR). Drug quantification.

Introduction to toxicology. Factors affecting toxic dose – carcinogenic and mutagenic substances, age and size, state of health, history of exposure, paradoxical reactions. Chemistry of poisoning; mode of action of poisons, ingestion, metabolism and excretion. Schemes for identification.

Contact and trace evidence. Amounts of material transferred and persistence of material. Recovery of trace materials. Characterisation and comparison of glass, fibres, paint and hair.

Analysis of body fluids. Description of blood and its components. Composition and analyses/tests. Semen; saliva.

Modern analytical instrumentation. GC/HPLC, MS, GC-MS, FTIR. Description of each technique and the merits and disadvantages of each.


CH2112: Forensic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2112
External Subject Code 100417
Number of Credits 10
Level L4
Language of Delivery English
Module Leader Dr Mark Elliott
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module introduces the fundamental, theoretical and practical concepts of forensic chemistry. It will explain some of the key concepts relating to the classification of drugs, toxicological investigations, trace and contact evidence, body fluid analyses, and the use of modern analytical instruments in forensic chemistry.

On completion of the module a student should be able to

Knowing (these are things that students will need to be able to do to pass the module)

Demonstrate awareness of the types of forensic evidence and how they can be used to lead to criminal convictions.

Describe how to apply fundamental chemical principles to forensic problems for a range of types of evidence.

Describe the application of modern instrumental methods to the resolution of chemistry problems of a forensic nature.

 

Acting (performance in this area will enable students to obtain more than a basic pass)

Appreciate the relationship between structure and function for a range of molecules found in crime scene evidence.

Propose plausible investigation routes for the evaluation of a range of crime scene evidence covering a range of scenarios.

 

Being (performance in this area will enable students to obtain more than a basic pass)

Research and assess examples of forensic evidence as obtained from specific crime scenes, and to communicate the results of a forensic investigation in a critical manner.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Content will be delivered primarily using lectures (16 h across one semester). This will address the ‘Knowing’ and ‘Acting’ learning outcomes, while guidance in the retrieval of information will address the ‘Being’ learning outcome.

Workshops (4 x 2 h, two formative, two summative) will be used to deliver practical skills, analytical skills and to reinforce key principles.

Skills that will be practised and developed

Chemistry-specific skills will focus on developing an understanding of molecular structure (drugs, substances of abuse, biological molecules), and how this relates to methods for chemical analysis.

An appreciation of the social importance of forensic chemistry (and hence chemistry in general) will be developed through examination of case studies.

Analytical and numerical skills will be practised by application of quantitative analytical methods to toxicological problems.

This module develops a number of transferable skills, such as problem-solving, information retrieval and numeracy, all of which are important for enhancing employability.

How the module will be assessed

Formative assessment: Two of the four workshops will be assessed formatively, and feedback provided, either orally or in written form.

Summative assessment: A written exam (1 h) will test the students’ ability to demonstrate their knowledge, understanding and application of the syllabus content. Two workshops will be assessed summatively, assessing aspects such as practical forensic chemistry, information retrieval and analysis.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic year will set an examination (1 h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Workshops and Assignments N/A
Exam - Spring Semester 80 FORENSIC CHEMISTRY 1

Syllabus content

An introduction to forensic science and how chemistry is key to the success of this field. Brief introduction to drugs – cannabis, heroin, cocaine, amphetamines, LSD and barbiturates.

Identification of the drugs of abuse: schemes for identification of trace and bulk samples. Sampling techniques, presumptive tests, thin layer chromatography and instrumental techniques (GC, IR, GC-MS, GC-IR). Drug quantification.

Introduction to toxicology. Factors affecting toxic dose – carcinogenic and mutagenic substances, age and size, state of health, history of exposure, paradoxical reactions. Chemistry of poisoning; mode of action of poisons, ingestion, metabolism and excretion. Schemes for identification.

Contact and trace evidence. Amounts of material transferred and persistence of material. Recovery of trace materials. Characterisation and comparison of glass, fibres, paint and hair.

Analysis of body fluids. Description of blood and its components. Composition and analyses/tests. Semen; saliva.

Modern analytical instrumentation. GC/HPLC, MS, GC-MS, FTIR. Description of each technique and the merits and disadvantages of each.


CH2115: Chemistry of the Cosmos

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2115
External Subject Code 100417
Number of Credits 10
Level L4
Language of Delivery English
Module Leader Dr David Miller
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module will look at the origins of the elements from the Big Bang onwards including nuclear synthesis within stars and supernovae. The formation of the first elements and the beginning of chemistry will be followed by an examination of the abundances of the various elements in both stars and planets, including a look at the atmospheric compositions of planets with emphasis on the Earth and our solar system.  We will then take a look at how life may have evolved from the pre-biotic soup on ancient Earth (or elsewhere) and examine just what life *is* and how it may have come about with a discussion on current theories on how life may have first evolved and how early life forms may have manifested.

On completion of the module a student should be able to

Knowing(these are things that students will need to be able to do to pass the module)

·      The origins of the elements in the universe and the processes that formed them.

·      The nucleosynthesis processes that occur in stars to create the elements.

·      The Goldilocks principle – why is Earth so ideal for its chemistry to sustain long-term development of life.

·      The plausible prebiotic pathways for the formation of carbohydrates, amino acids, membranes, nucleobases 

·      Key driving forces in prebiotic chemical synthesis

·      The essence of the “RNA world” hypothesis (and its alternatives)

 

Acting (performance in this area will enable students to obtain more than a basic pass)

·      Explain the relative abundances of the elements in the universe, the solar system and in planets, including their distributions in earth’s core, crust and atmosphere.

·      Explain the chemical evolution of planetary atmospheres.

·      Compare and contrast the biological and prebiotic pathways for the formation of life-essential chemicals

·      Explain the chemical principles that govern all fundamental biochemical reactions. 

Being (performance in this area will enable students to obtain more than a basic pass)

·      Research and assess experimental techniques and findings that driven the generation of the theories for elemental origins, distribution and chemical evolution on Earth’s surface, including prebiotic chemistry.

·      Appreciate the relationship between experiment design and theories/hypothesis

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

16 × 1h Lectures plus 5 x 2hr workshops

Skills that will be practised and developed

On completion of this module, a student will be able to:

  1. State the fundamental make of atoms and understand how atomic nuclei are formed;
  2. Understand the stability of nuclei, when and how they were formed and relate this to their natural abundances;
  3. Understand an overview Earth’s planetary atmosphere and how this has evolved since its formation;
  4. Understand what constitutes a lifeform and give an overview of modern theories on how life evolved from the fundamental chemicals present on the ancient earth.

How the module will be assessed

A written exam (1 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and assignments) will allow the student to demonstrate his/her ability to judge and critically review relevant information. 

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 80 CHEMISTRY OF THE COSMOS 1
Written Assessment 20 Workshops N/A

Syllabus content

  • Overview of the relative abundances of the elements.
  • The Big Bang and formation of 1H, 2H, He, Li.
  • Stellar nucleosynthesis – from He to Fe.
  • Supernovae and creation of the heavier elements.
  • The beginning of chemistry, formation of atoms, molecules and ionic compounds.
  • Elemental abundances on planets.
  • Overview of the Earth’s chemical make-up – core, mantle, crust and atmosphere.
  • The Goldilocks principle – the effects of the moon, the magnetic field, CO2and water on the Earth’s environmental stability – is Earth ‘just right’?
  • The prebiotic atmosphere of the ancient earth.
  • What constitutes a life form? The fundamental parts of a living cell.
  • Membranes, nucleic acids and proteins – polymers of simpler units.
  • Biochemical reactions are just a subset of ordinary chemical reactions.
  • Simple metabolism – extracting energy from the Sun and from fuel molecules – simple biosynthesis and coupling of the two.
  • Storage and replication of genetic information.
  • Theories on the origin of early biomolecules – getting the chemistry of life underway – The Miller-Urey experiments.
  • The DNA-protein paradox – was early life an ‘RNA-world’?
  • Possible origins of biotic redox chemistry, the oxygen catastrophe and the transformation to modern life.

CH2117: Environmental Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2117
External Subject Code 101045
Number of Credits 10
Level L4
Language of Delivery English
Module Leader Dr Joseph Beames
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module discusses the chemistry of the environment, including the atmosphere, hydrosphere and lithosphere. Particular attention is devoted to the causes and effects of pollution in the environment, such as smog, acid rain, global warming, ozone depletion, water pollution, and the methods used for pollution control.  Furthermore, the physical and chemical properties of water and soils are examined in detail, with particular emphasis on their environmental impact.

On completion of the module a student should be able to

describe the physical properties of the atmosphere and the differences in chemical composition of various layers;

describe the photochemistry of stratosphere;

describe ozone chemistry and the Chapman cycle;

discuss the of meteorology of the Antarctic ozone hole;

describe inorganic pollutants of the troposphere, with reference to climate change;

discuss case studies associated with photochemical smog and acid rain;

describe chemical emissions from volcanoes, and related sulfur chemistry;

describe the Miller-Urey experiment and discuss it in the context of volcanic emissions;

describe the global water cycle and the chemical composition of sea water;

discuss and compare conservative and non-conservative properties of sea water;

describe the interaction of the atmosphere with sea water and discuss its consequences;

describe the properties of the hydrosphere;

describe the properties of the lithosphere;

describe the physical properties of solis used for classification;

discuss how the chemical properties of soils can be influenced by atmospheric conditions;

explain the key chemical and physical threats to soil that have a negative environmental impact;

plan, conduct and report on an individual research assignment;

present a critical argument through a written piece of work;

plan and present a group presentation on a chosen environment-related subject.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

16 x 1h lectures, 5 x 2h workshops

Skills that will be practised and developed

Chemistry-specific skills

On completion of this module student will be able to:

  1. apply an understanding of radical chemistry to the photochemistry of atmosphere;
  2. apply an understanding of radical chemistry to elucidation of the anthropogenic pollution of the troposphere;
  3. apply of knowledge of solution chemistry to understanding the chemical composition and physical properties of sea and fresh water.

Transferable skills

This module will also:

  1. introduce and develop the use of web-based resources;
  2. develop skills in the critical analysis of data;
  3. develop essay-writing skills;
  4. develop experience of group work and presentational skills.

How the module will be assessed

A written exam (1 h) will test the student's knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and assignments) will allow the student to demonstrate his/her ability to judge and critically review relevant information.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 80 ENVIRONMENTAL CHEMISTRY 1
Written Assessment 20 Workshops and Assignments N/A

Syllabus content

Atmospheric chemistry

Structure and composition of the atmosphere; photochemical processes; photochemistry of the stratosphere and the ozone layer; chemistry and metereology of the Antarctic ozone hole; chemistry and photochemistry of the troposphere and inorganic pollutants; photochemical smog; acid rain; global warming.

Chemistry of volcanoes

Volcanic emissions; sulfur chemistry; Miller-Urey experiment - the origins of life?

Chemistry of sea-water

Global water cycle; chemical composition of sea-water; conservative and non-conservative properties; salinity; interaction with atmosphere: gases in sea-water.

The hydrosphere

Physical and chemical properties of water; gases in water; redox properties; buffers, pH; effect of dissolved carbonate and carbon dioxide; pollution of natural waters; eutrophication; water purification.

The lithosphere

Structures of minerals; silicates and aluminosilicates; weathering/erosion chemistry of rocks and minerals; physical and chemical properties of soils; humic substances; cation exchange capacity; reactions with acids and bases; salt-affected (salinated) solis; soil erosion and contamination.


CH5101: Foundations of Physical Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5101
External Subject Code 100417
Number of Credits 20
Level L4
Language of Delivery English
Module Leader Professor Peter Knowles
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

The aim of this module is to present the essential physical background needed to explain key concepts in physical chemistry. This includes the essential mathematical treatments and machinery required to understand the key concepts in this field. The module aims to provide the student with an understanding of how properties and events at the atomic level lead to changes and processes at the macroscopic level.

On completion of the module a student should be able to

 

  1. Demonstrate knowledge of fundamental concepts in chemical thermodynamics, including enthalpy, entropy, free energy and equilibrium constants and their inter-relations.
  2. Explain the ways that electromagnetic radiation may interact with molecules to yield spectroscopic transitions, and the regions of the electromagnetic spectrum in which these may be observed.
  3. Understand the properties of gases based on ideal and non-ideal behaviour and the kinetic behaviour of constituent molecules.
  4. Explain the concepts of molecularity and order of a reaction, the effect of concentration and temperature on reactions, and relate these to reaction mechanisms and energy barriers.
  5. Understand the properties of ionic solutions in ideal and non-ideal cases, and those of electrochemical cells.
  6. Explain the interaction of X-rays with crystalline solids, interpret the resulting diffraction patterns, and describe the band structure of major classes of material.

 

 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

36 x 1 h lectures, 6 x 1 h tutorials and 4 x 1 h workshops. Lectures will deliver the core course content, addressing all learning outcomes. Formative workshops and tutorials will selectively address learning outcomes, with emphasis on problem solving and forging links between topics.

Skills that will be practised and developed

Intellectual skills

  • Ability to link formal theory with the observed behaviour of molecules, solids and radiation.

 

Chemistry-specific skills

  • Interpretation of experimental observations in terms of the molecular properties of the system;
  • Use of measurements of quantities such as heat, composition and pressure to determine thermodynamic parameters, and to construct simple phase diagrams;
  • Use of integrated rate equations, initial rates and half-lives to determine reaction order, activation energy and pre-exponential factor from experimental data;
  • Interpretation of electronic, vibrational and rotational spectra;
  • Obtaining information on molecular properties such as bond length and bond strength from spectroscopic measurements;

 

Transferable skills

  • Use of qualitative arguments to develop a theoretical model of a process;
  • Use of quantitative measurements to verify or disprove theoretical models.

How the module will be assessed

Tutorials throughout the module (3 in each semester) will provide formative feedback, allowing students the chance to assess their competence. Formative workshops will be used to enhance this process. A January class test will provide 20% of the credit, and will allow students the chance to assess their progress and calibrate their performance.  A final exam at the end provides the bulk (80%) of the summative assessment.

 

Tutorials and formative workshops will train students in problem solving associated with the syllabus, and incorporate material being taught at the time.

 

The January class test will address learning outcomes 1–3, with the end of module exam addressing all the learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 80 Foundations of Physical Chemistry 2
Class Test 20 Jan Class Test N/A

Syllabus content

- Thermodynamics: open/closed/isolated systems; state functions; sample and molar quantities. Energy: internal energy, work, heat and the first law; ideal gas; heat capacity; constant-pressure conditions and enthalpy; standard states. Entropy: spontaneity, disorder and the second law; third law; variation of entropy with temperature; entropy of environment and Gibbs free energy; chemical potential; equilibrium. Mixtures: variation of free energy, chemical potential and equilibrium constants with composition.

 

- Electrochemistry: Gibbs free energy and electrical work for reversible cells; Gibbs-Helmholtz equation; solutions and solubility products; activity, ionic strength, Debye-Hückel limiting law; Redox potentials, electrochemical potentials, Nernst Equation.

 

- Properties of Gases: ideal gas, mixtures of ideal gases, real gases, equations of state, intermolecular forces, liquefaction of gases, properties of gases at the molecular level, kinetic theory of gases, distribution of molecular speeds, diffusion, effusion.

 

- Chemical Kinetics: experimental aspects, rate of reactions, rate laws and rate constants, determining the rate law of a reaction, integrated rate laws, half-life of a reaction, method of initial rates, temperature dependence of reaction rates 

 

- Spectroscopy: nature of light (wavelength, frequency and wavenumber). Atomic spectroscopy: electronic spectrum of H atom, Bohr theory, atoms with many electrons. Molecular spectra: classification of molecules in rotational spectra (symmetric tops, spherical tops, asymmetric tops), anharmonicity effects, Raman effect. Electronic transitions: photo-electron spectroscopy, absorption spectroscopy, Beer-Lambert law. 

 

- Solid state physical chemistry: X-ray diffraction, Bragg's Law, Miller indices and lattice planes, powder X-ray diffraction, band structure of insulators, conductors and semi-conductors.


CH5102: Foundations of Inorganic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5102
External Subject Code 100417
Number of Credits 20
Level L4
Language of Delivery English
Module Leader Dr Jonathan Rourke
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module starts with a description of atomic structure from a quantum mechanical point of view and introduces electron energy levels (atomic orbitals) from that viewpoint. This leads to through to the background to the periodic table, its structure, and its use. Trends in elemental properties are reviewed.

Simple models of bonding in small molecules are developed and then expanded to include metal complexes. Crystal field theory is introduced, and the discussion broadened to include ligand field theory, leading to a basic understanding of the splitting of the energies of d-orbitals.

The common crystal forms, including close packing descriptions of metallic and ionic solid-state structures are introduced. Lattice energies of ionic solids and Born-Haber cycles, radius ratio rule, Madelung constants and the Kapustinskii equation are covered, as is the relationship between lattice enthalpy and solubility and stability of ionic solids. 

On completion of the module a student should be able to

  1. understand the nature of atomic structure, work out electronic configurations and understand the origins of trends within the periodic table;
  2. derive MO diagrams for homonuclear diatomics (s- and p-block)and use them to predict basic properties
  3. define electronegativity
  4. understand the fundamentals of ligand-metal interactions and hence the thermodynamic stability of complexes;
  5. outline the use of crystal field theory
  6. understand how close-packing of spheres leads to hexagonal and cubic close packing;
  7. visualise 3-dimensional aspects of shape and structure and establish the geometries of metals and ions in solids;
  8. understand the nature of lattice enthalpies, and the use of Born-Haber cycles in the calculation of lattice, solvation and formation enthalpies

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

36 x 1 h lectures, 6 x 1 h tutorials and 4 x 1 h workshops.

 

Lectures will deliver the core course content, addressing all learning outcomes. Formative workshops and tutorials will selectively address learning outcomes, with an emphasis on problem solving and learning outcomes 2,4,6–8.

 

Skills that will be practised and developed

Academic Skills

  • Apply theoretical frameworks to observed properties.
  • Extrapolate from the fundamental principles and examples given in lectures to related but unseen examples.

 

Chemistry-Specific Skills

  • Construct MO diagrams for both simple diatomic molecules as well as metal complexes.
  • Derive the properties of complexes and molecules from an understanding of electronic structure.
  • Use simple models of atomic level packing to predict solid-state properties.

 

Transferrable Skills

  • Use qualitative arguments and quantitative measurements to discuss a theoretical model or framework.

How the module will be assessed

Tutorials throughout the module (3 in each semester) will provide formative feedback, allowing students the chance to assess their competence. Formative workshops will be used to enhance this process.

A January class test will provide 20% of the credit, and allow students the chance to assess their progress and calibrate their performance. A final exam at the end of the module provides the bulk (80%) of the summative assessment.

 

Tutorials and formative workshops will train students in problem solving associated with the syllabus, and incorporate material being taught at the time.

 

The January class test will address learning outcomes 1-4, with the end of module exam addressing all the learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Class Test 20 Jan Class Test N/A
Exam - Spring Semester 80 Foundations of Inorganic Chemistry 2

Syllabus content

Atomic and molecular structure

Electronic structure of the atom (qualitative treatment of wavefunctions, hydrogenic atomic orbitals, quantum numbers, many electron atoms, Aufbau principle, Hund’s rules, the Pauli principle, energies of orbitals in many-electron atoms – described in terms of effective nuclear charge, penetration and shielding).

Chemical bonding: covalent vs. ionic vs. metallic bonding vs. H-bonding; Lewis structures, resonance, valence bond theory and its limitations.  Hypervalency.

MO theory: bonding and antibonding orbitals, energy level diagrams of H2 and 1st row diatomics (homo- and heteronuclear).

 

Introductory periodicity and main group chemistry

The periodic table (link to atomic structure)

Ionisation energy, electron affinity, electronegativity, atomic and ionic radii

Periodic trends in chemical and physical properties of the elements

Bond energies and non-metal chemistry

Lewis acids and Lewis bases (link to coordination chemistry)

Prediction of molecular structure by VSEPR

Chemistry of the s-block elements (Groups 1 & 2): systematic survey; trends based on increasing size and mass; liquid ammonia, crowns and cryptands (link to coordination chemistry)

Introduction to the transition elements and coordination chemistry

 

Transition element chemistry

Electronic configurations of neutral atoms; dn configurations of cations (and atoms in molecules)

Variation of thermodynamically most stable oxidation state with conditions (cf. main group metals)

Solution equilibria and electrode potentials; ΔG = −nFE; use of electrode potentials to estimate relative stability of oxidation states (Latimer diagrams), outcome of redox reactions; disproportionation

Trends in oxidation state stability across the series and down the groups

Redox equations

 

Coordination chemistry

The coordinate bond

Nomenclature

Coordination numbers and geometries; isomerism

Classification of ligands: anionic, bidentate, chelates; s- and p-bonding

Stability constants: chelate and macrocyclic effect; Irving-Williams series

HSAB classification

Crystal Field Theory

Crystal field splitting for an octahedral complex, Δo the crystal field splitting parameter

Crystal field splitting for a tetrahedral MLcomplex, Δt

High/low-spin e-configurations, spin-only magnetic moment

Spectroscopic consequences of d-orbital splitting: empirical treatment of factors affecting Δ; spectrochemical series

Thermodynamic consequences of d-orbital splitting: contribution of crystal field stabilisation energy to lattice energy, hydration energy, stability constants, etc.

Structural consequences of d-orbital splitting: ionic radii

Ligand field theory, MO description of simple complexes, pi acceptor and donor ligands, trans influence and effect

 

Structure of Simple Solids

Close packing descriptions of metallic and ionic solid-state structures.

Radius ratio rule.

The ionic model: lattice energies and the Born-Landé and Kapustinskii equations; use in calculations of other thermodynamic parameters, e.g. electron affinity; thermal stability of carbonates & nitrates

The solubility of ionic salts and the hydration energies of ions

Lattice energies and Born-Haber cycles

Madelung energy and Kapustinskii equation

Crystal Structure prediction based on electrostatic models

Relationship between lattice energy and solubility


CH5103: Foundations of Organic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5103
External Subject Code 100417
Number of Credits 20
Level L4
Language of Delivery English
Module Leader Dr Louis Morrill
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module provides learners with the foundation of knowledge required to be able to understand the chemical behaviour of organic molecules and their relevance to biological systems. It deals with the structure, shape and reactivity of organic compounds towards different classes of reagent. General principles are used to identify systematic patterns of reactivity and the influence of structure on the properties of compounds.

On completion of the module a student should be able to

  1. Demonstrate awareness of the methods and conventions used to describe the shapes and bonding in organic molecules.
  2. Describe reaction mechanisms in terms of the overall change (substitution, elimination, addition), electron-availability and curly arrow convention.
  3. Describe the general characteristics and reactivity of a range of saturated and unsaturated organic compounds;
  4. Relate structure and stereochemistry to reactivity for a broad range of organic chemical reactions.
  5. Predict the outcome and mechanistic course of a reaction by analysis of substrate structure and reaction conditions.
  6. Plan the synthesis of simple structures based on the reactions covered in the syllabus content.

How the module will be delivered

A blend of pre-recorded on-line lectures with live on-line workshop sessions will be used for learning support and feedback.

16 x 1 h pre-recorded on-line lectures, 16 x 1 h live on-line formative workshops, 6 x 1 h tutorials.

 

Lectures will deliver the core course content, addressing all learning outcomes. Formative workshops and tutorials will selectively address learning outcomes, with an emphasis on problem solving and learning outcomes 4–6.

Skills that will be practised and developed

Academic Skills

  • extrapolate from the fundamental principles and examples given in lectures to related but unseen examples;

 

Chemistry-Specific Skills

  • understand and use the conventions for representation of molecular structures;
  • name structures, including the use of stereochemical descriptors 
  • apply the fundamentals of organic chemistry to a range of situations, including some extension to previously unseen cases;
  • draw mechanisms for organic reactions covered within the syllabus;
  • plan an organic synthesis, to choose appropriate strategies, reagents and reaction conditions for the chemistry covered at this level;
  • link theory and experimental practice in synthetic procedures.

 

Transferrable Skills

  • apply logical reasoning to an unseen problem.

How the module will be assessed

Tutorials throughout the module (3 in each semester) will provide formative feedback, allowing students the chance to assess their competence. Formative workshops will be used to enhance this process.

A January class test will provide 20% of the credit, and allow students the chance to assess their progress and calibrate their performance. A final exam at the end of the module provides the bulk (80%) of the summative assessment.

 

Tutorials and formative workshops will train students in problem solving associated with the syllabus, and incorporate material being taught at the time.

 

The January class test will address learning outcomes 1-3, with the end of module exam addressing all the learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Class Test 20 Foundations of Organic Chemistry N/A
Exam - Spring Semester 80 Foundations of Organic Chemistry 2

Syllabus content

Organic structure, bonding and reactivity (Autumn semester)

Fundamentals: Structural notations – different representations of organic molecules. Nomenclature of organic compounds. Functional groups, including Nature’s building blocks. Isomers. Electronegativity and bond polarisation. Double-bond equivalents. Bonding in organic compounds – bond lengths, angles and strengths. Hybridization and molecular orbital theories of bonding. Oxidation levels in organic chemistry.

Shape and Stereochemistry: Conformations of alkanes. Newman projections. Conformation of cyclohexanes, cyclopentanes, including some fused systems. Structure and isomerism of alkenes. Classification of isomers (constitutional, configurational, enantiomers, diastereoisomers). Cahn-Ingold-Prelog rules (R/S stereochemical descriptors). Stereochemical representations of organic compounds (flying wedge and Newman projections). Strategies for separation of enantiomers.

Bonding and Reactive Intermediates: Conjugation and resonance. Delocalisation of π-electrons – resonance and representation of resonance. Definition of aromaticity. Molecular orbitals for ethene, butadiene. Hyperconjugation. Shape, structure and stability of carbocations, carbanions and free-radicals. Acids and Bases: pH, pKa (making connection with carbanions).

NMR Spectroscopy: Introduction to chemical shift, integration and coupling patterns in the context of NMR spectroscopy.

Describing Organic Reactions: Homolytic vs heterolytic bond breaking; bond dissociation energy; enthalpy and DH; entropy and DS; Gibbs free energy and DH; equilibria; thermodynamics vs kinetics; rate laws; activation energy (Ea), the Arrhenius equation; free energy diagrams; intermediates and transition states; the Hammond postulate; nucleophiles and electrophiles; use of curly arrow to represent electron movement; curly arrows for nucleophilic attack / substitution, loss of a leaving group / elimination, proton transfers and carbocation rearrangements.

Substitution reactions: SN1 and SN2: rate laws; free energy diagrams; curly arrow pushing mechanism; molecular orbital analysis; intermediates and transition states; regioselectivity; stereoselectivity; factors that determine mechanism (substrate, nucleophile, solvent and leaving group). Synthetic analysis and strategy – how to predict which type of substitution mechanism will dominate under a given set of conditions.

Elimination reactions: E1, E1cB and E2; rate laws; free energy diagrams; curly arrow pushing mechanisms; molecular orbital analysis; intermediates and transition states; regioselectivity; stereoselectivity; factors that determine mechanism (substrate, nucleophile, solvent and leaving group); Synthetic analysis and strategy – how to predict which type of elimination mechanism will dominate under a given set of conditions.

Introduction to functional group chemistry (Spring semester)

Alkene Chemistry 1: Addition of HX to alkenes. Bromination of alkenes, including stereochemical and regiochemical consequences. Simple hydration of alkenes. Examples including cyclohexenes. Epoxidation of alkenes. Consequences of conjugation, including UV-vis spectroscopy.

Alkyne chemistry 1: Addition to alkynes – halogenation, reduction, simple hydration. Formation and reaction of acetylide anions.

Aromatic Chemistry 1: Molecular orbitals of benzene. Electrophilic substitution (nitration, bromination, sulfonation, Friedel-Crafts), following from alkene addition, highlighting the mechanistic similarities. Regiochemical outcome of reactions, relating to the common theme of carbocation stability and resonance.

Carbonyl chemistry 1: Types of carbonyl group, oxidation level and structure, bonding and infrared spectroscopy. Oxidative synthesis of aldehydes, ketones and carboxylic acids. Addition reactions to aldehydes and ketones, including Bürgi-Dunitz trajectory, molecular orbital analysis and formation of stereocentres (racemates). Formation and addition of Grignard and organolithium reagents. Formation of acetals, ketals, imines and enamines. Hemi-acetals and relationship to sugars. Formation and hydrolysis of carboxylic esters and of amides. Enzymatic hydrolysis of esters and amides. Hydride reduction of aldehydes, ketones, esters and amides. NADH as Nature’s hydride, highlighting aromaticity as driving force, and relevance to typical biological reaction conditions. The reduction of aldehydes and ketones to alkanes: Wolff-Kishner reaction.

Carbonyl chemistry 2: Enols, enolates and pKa. Typical reactivity and molecular orbital analysis. Aldol and Claisen condensations. Redox disproportionation of non-enolizable aldehydes.


CH5108: Introduction to University Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5108
External Subject Code 100417
Number of Credits 10
Level L4
Language of Delivery English
Module Leader Dr Jonathan Rourke
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This Module aims to excite and enthuse students in the field of Chemistry, while gently introducing them to university life. It will form the first two weeks of the first year and serves as a transition from school style teaching and acts as a prelude to the more formal teaching that follows.

This Module provides an introduction to some of the fundamental skills, learning resources and techniques students need for their future study. Laboratory work will be introduced, and safety aspects and skills will be developed. With a heavy emphasis on teamwork the Module will foster a sense of community and belonging, enhancing student engagement and commitment.

On completion of the module a student should be able to

  1. Navigate the Cardiff Campus, and locate all key teaching and social spaces.
  2. Use Learning Central and SIMS to access key information.
  3. Use the library and online resources to access subject specific information
  4. Understand the legal aspects of safety in the laboratory environment
  5. Make a basic safety assessment of laboratory work/ chemical hazards
  6. Assemble and use laboratory glassware correctly
  7. Operate IR and UV/vis spectrometers and record simple spectra 
  8. Present scientific data in an appropriate form, with uncertainties and errors recorded correctly
  9. Develop Maths skills: basic algebra; density/yields/moles/purity calcs; Sig figs, Units (micro, nano etc) and converting between
  10. Understand how to make accurate notes and to begin to think about structuring essays/reports and how to reference within the essay/report
  11. Present information as part of a group to a large audience.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will be delivered through a combination of lectures, tutorials, practical lab sessions, group exercises, individual assignments and whole class presentations.

Skills that will be practised and developed

Intellectual Skills

  • Locate physical and on-line resources for study at Cardiff University.

 

Chemistry-Specific Skills

  • Retrieve, record and structure chemical information from different sources (lectures, on-line, library).
  • Safely perform basic laboratory operations in chemistry.

 

Transferrable Skills

  • Group work, notemaking, notetaking, presentation, networking skills.

How the module will be assessed

Formative assessment for the module will be provided via recapping feedback sessions from the module leader and personal tutors.  Peer feedback discussions will enhance the students’ self-awareness. Summative assessment will be provided through two multiple choice computer-based assessments (learning outcomes 4–5 and 9), a lab report (learning outcomes 8–9) and a final group presentation (learning outcome 11) covering all aspects of what the students think they have learnt.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Reassessment will be via a single essay/report that will be submitted in the January exam period.

Assessment Breakdown

Type % Title Duration(hrs)
Report 34 Laboratory report N/A
Class Test 33 Safety in the University Laboratory N/A
Class Test 33 Algebra, numbers, errors and uncertainties N/A

Syllabus content

Introduction to Cardiff

            Student support

            Students’ Union

            ITS

            Sports

            Halls

            Library

            Food/drink

            Careers service

            Societies (ChemSoc)

 

Personal and professional development

            Journey through the degree. Differences BSc/MChem (mark requirements), Placements

            Personal tutor (who will explain Ex Circs)

            Communicating with staff and students (email too)

            Being part of an International Scientific Community (breadth of learning) 

 

Practical Chemistry

            Safety – PPE, correct clothing, COSHH

            Simple glassware assembly (reflux, distillation, filtration)

            Choosing glassware of appropriate scale.

            Rotavaporator use

            Weighing, measuring volumes (making up a standard solution)

            Critical reading of script (not blind following)

            Reproducibility of measurements (leading to errors)

            Run IR, UV/vis, NMR spectra

 

Maths

            Basic algebra

            Density/yields/moles/purity calculations.   Significant figures

            Units (micro, nano etc) and converting between

 

Study Skills

            What a lab/lecture/tutorial/workshop is (and expectations of time commitment)

            notetaking/notemaking (and the difference between the two)

            lab notes and reports

            LC/Sims/turnitin/submission of work

            Panopto

            Time management

            IT resources (Office, Chemdraw)

            Exams/past papers/adjustments

            Use of the Library to retrieve information (books only at this stage)

            plagiarism

 

Assessment/Standards/Feedback

            Expectations of staff

            Module evaluation

            Staff/Student Panel


CH5110: Year 1 Chemistry Foundation Practical

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5110
External Subject Code 100417
Number of Credits 30
Level L4
Language of Delivery English
Module Leader Dr Mark Elliott
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

Laboratory chemistry is central to a thorough appreciation for the subject as a whole. This module delivers practical and interpretation skills spanning the whole range of chemistry. Experiments covering the traditional areas of organic, inorganic, physical, analytical chemistry and spectroscopy will be carried out. The experimental outputs (samples, datasets, spectra) will be interpreted and analysed. Experimental results will be linked with the appropriate theory and mechanism to deliver a coherent and holistic view of the subject.

 

There will be an emphasis on safety and correct working practice.

On completion of the module a student should be able to

 

  1. Recognise the fundamental link between experiment and theory in the development of chemistry.
  2. Safely assess the hazards associated with a laboratory experiment.
  3. Carry out experimental work using a range of laboratory equipment and chemicals, in a safe manner.
  4. Interpret experimental data and determine the outcome of a particular experiment.
  5. Present the results of experimental work in a structured and rigorous manner, showing a clear appreciation of the context of the work.

How the module will be delivered

Prior to each laboratory session, students will be required to engage with online resources to fully prepare them to undertake the practical work and to demonstrate an appreciation of safety (learning outcome 2)

 

Students will undertake a preliminary series of four experimental sessions focusing on basic techniques and methods. This will prepare students to undertake more complex experiments (learning outcome 3)

 

Students will then carry out a structured series of 20 experiments, with students split into groups working closely with an experienced demonstrator who will be responsible for the supervision and assessment/feedback on the experiment (learning outcomes 2–4).

 

The 20 laboratory sessions will be interspersed with ten feedback sessions. Additional exercises will be provided online to allow students to develop and practice key skills related to practical work (learning outcomes 1, 4–5).

Skills that will be practised and developed

Intellectual Skills

  • You will learn how to assess the risks associated with the use of chemicals and laboratory apparatus.
  • Use a theoretical model of a physical system to interpret experimental data.

 

Chemistry-Specific Skills

  • You will learn and practise basic techniques that are used across the breadth of the experimental chemistry curriculum.
  • You will carry out experimental work in synthetic chemistry, preparing chemicals which are then purified using common procedures.
  • You will assess the purity of compounds you have prepared using a range of analytical and spectroscopic methods.

 

Transferrable Skills

  • You will accurately record measurements and observations from experiments.
  • You will learn to consider and deal appropriately with errors in experimental data.
  • You will prepare rigorous reports that describe and discuss the outcome from experimental work.
  • You will use appropriate software (including specific chemical drawing and analysis software) to produce reports of a high standard.

How the module will be assessed

Summative assessment will be undertaken, and formative feedback delivered by laboratory demonstrators. For each experiment, you will be required to submit their data (samples, instrumental data) for immediate evaluation/feedback, with the quality of data contributing to the ‘Practical Work’ summative assessment component. This will allow you to demonstrate achievement of learning outcomes 1–4.

 

At two points in the module, you will submit an extended experimental write-up, as part of a portfolio of assessment, covering one synthetic chemistry and one instrumental chemistry experiment. Experiments will be written up in a style designed to lead you (over the first three years of the degree programme) to independently produce an article in a style ready for submission to a chemistry journal. Each of these portfolios will be summatively assessed, with feedback on the first portfolio able to be used to improve the second portfolio. This will address learning outcome 5 in particular, although aspects from all learning outcomes will be addressed.

 

Students are required to pass each individual component of this module.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who do not pass the ‘Practical Work’ component of this module will be required to resit as an internal student during the next academic session.

 

Students who do not pass one or more of the ‘Portfolio’ components will be provided with a resit opportunity over the summer following the academic session.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 40 Lab write ups N/A
Practical Skills Assessment 60 Lab work N/A

Syllabus content

Generic skills-based experiments covering techniques such as setting up glassware, recrystallisation, distillation, accurate measurement of instrumental data.

 

Preparation, purification and characterization of a range of organic and inorganic compounds (e.g. amides, esters, transition metal compounds, interhalogen compounds).

 

Interpretation of spectroscopic data (UV, IR, NMR) relating both to compounds prepared and to more general interpretation.

 

Acquisition of data, including choosing conditions and settings; collection and accurate recording of data. 

 

Understanding of the terms “accuracy” and “precision”.

 

Reporting of and dealing with errors in the analysis of data.

 

Using theoretical models of physical systems to interpret data. 


CH5116: Mathematical Methods for Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5116
External Subject Code 100403
Number of Credits 10
Level L4
Language of Delivery English
Module Leader Dr Colan Hughes
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

The aim of this module is to provide the students with an understanding of the mathematical techniques underpinning the chemistry degree course. It will to enable them to follow the application of these techniques within other modules and to use these techniques where required.

On completion of the module a student should be able to

  1. Manipulate algebraic expressions.
  2. Solve spatial problems using trigonometry.
  3. Understand the principles of calculus and carry out differentiation and integration.
  4. Apply vectors and matrices to both abstract and physical problems.
  5. Understand and use complex numbers.
  6. Use different coordinate systems.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

10 × 1 h lecture, 10 × 2 h workshops.

The lectures will go through the topic to give the students the required knowledge. The workshops will review this knowledge and provide practice examples for the students to work through. Both aspects will address all learning outcomes.

Skills that will be practised and developed

Intellectual Skills

  • The use of pure mathematics to solve abstract problems.

 

Chemistry-Specific Skills

  • The use of mathematics to model the structure and behaviour of atoms, molecules and materials.

 

Transferrable Skills

  • The level of mathematics covered will be applicable across a broad range of other subjects.

How the module will be assessed

The module is assessed via one summative class test and a final exam, weighted as in the table below.

 

Progress against all learning outcomes will be assessed in both assessment components, with the class test giving an opportunity for students to receive feedback and gauge their progress.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Class Test 20 Jan class test N/A
Exam - Spring Semester 80 Mathematical methods for chemistry 2

Syllabus content

General algebra: Polynomials, logs, quadratic and simulataneous equations.

Trigonometry: Pythagoras, trigonometric functions, sine and cosine rules.

Calculus: Basic principles, differentiation and integration of functions, rules for differentiation, integration by parts and by substitution, partial differentiation.

Vectors and matrices: Vector and matrix algebra, matrix transformation, eigenvectors and eigenvalues.

Complex numbers: Principle, algebra, solutions to quadratic equations, Argand diagrams.

Coordinate systems: Cartesian, polar and spherical.


CH8117: Environmental Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8117
External Subject Code 100417
Number of Credits 10
Level L4
Language of Delivery English
Module Leader Dr Joseph Beames
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module discusses the chemistry of the environment, including the atmosphere, hydrosphere and lithosphere. Particular attention is devoted to the causes and effects of pollution in the environment, such as smog, acid rain, global warming, ozone depletion, water pollution, and the methods used for pollution control.  Furthermore, the physical and chemical properties of water and soils are examined in detail, with particular emphasis on their environmental impact.

On completion of the module a student should be able to

describe the physical properties of the atmosphere and the differences in chemical composition of various layers;

describe the photochemistry of stratosphere;

describe ozone chemistry and the Chapman cycle;

discuss the of meteorology of the Antarctic ozone hole;

describe inorganic pollutants of the troposphere, with reference to climate change;

discuss case studies associated with photochemical smog and acid rain;

describe chemical emissions from volcanoes, and related sulfur chemistry;

describe the Miller-Urey experiment and discuss it in the context of volcanic emissions;

describe the global water cycle and the chemical composition of sea water;

discuss and compare conservative and non-conservative properties of sea water;

describe the interaction of the atmosphere with sea water and discuss its consequences;

describe the properties of the hydrosphere;

describe the properties of the lithosphere;

describe the physical properties of solis used for classification;

discuss how the chemical properties of soils can be influenced by atmospheric conditions;

explain the key chemical and physical threats to soil that have a negative environmental impact;

plan, conduct and report on an individual research assignment;

present a critical argument through a written piece of work;

plan and present a group presentation on a chosen environment-related subject.

How the module will be delivered

16 x 1h lectures, 5 x 2h workshops

Skills that will be practised and developed

Chemistry-specific skills

On completion of this module student will be able to:

  1. apply an understanding of radical chemistry to the photochemistry of atmosphere;
  2. apply an understanding of radical chemistry to elucidation of the anthropogenic pollution of the troposphere;
  3. apply of knowledge of solution chemistry to understanding the chemical composition and physical properties of sea and fresh water.

Transferable skills

This module will also:

  1. introduce and develop the use of web-based resources;
  2. develop skills in the critical analysis of data;
  3. develop essay-writing skills;
  4. develop experience of group work and presentational skills.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Atmospheric chemistry

Structure and composition of the atmosphere; photochemical processes; photochemistry of the stratosphere and the ozone layer; chemistry and metereology of the Antarctic ozone hole; chemistry and photochemistry of the troposphere and inorganic pollutants; photochemical smog; acid rain; global warming.

Chemistry of volcanoes

Volcanic emissions; sulfur chemistry; Miller-Urey experiment - the origins of life?

Chemistry of sea-water

Global water cycle; chemical composition of sea-water; conservative and non-conservative properties; salinity; interaction with atmosphere: gases in sea-water.

The hydrosphere

Physical and chemical properties of water; gases in water; redox properties; buffers, pH; effect of dissolved carbonate and carbon dioxide; pollution of natural waters; eutrophication; water purification.

The lithosphere

Structures of minerals; silicates and aluminosilicates; weathering/erosion chemistry of rocks and minerals; physical and chemical properties of soils; humic substances; cation exchange capacity; reactions with acids and bases; salt-affected (salinated) solis; soil erosion and contamination.


CH3201: Reactivity and Properties of the Elements and their Compounds

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3201
External Subject Code 101043
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Dr Angelo Amoroso
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module builds on the knowledge, understanding and skills acquired by successful completion of the Year 1 module CH3102, to explore further the chemistry of main group and transition elements.  Trends in the behaviour of the p-block elements and their compounds are considered, with particular focus on the inert pair effect, the role of d-orbitals, p-bonding, and structure and bonding in main group and “electron-deficient’ compounds.  The mechanisms of substitution and redox reactions of transition metal complexes are described.  Trends in reactivity and magnetic properties are explained in terms of ligand field theory.

On completion of the module a student should be able to

  1. recall the chemistry of inorganic rings, chains, polymers and networks;
  2. explain and predict the strength and stability of p-bonding in the main group compounds;
  3. discuss and comment on the role of d-orbitals in bonding in main group compounds;
  4. recall the periodic trends in reactivity and structure within the p-block;
  5. explain the nature of orbital overlap within the double bonded Group 14 compounds;
  6. recall synthetic routes to boranes and carboranes and be aware of their reactivity;
  7. understand and implement Wade’s rules;
  8. recall the general reactions utilised in the synthesis of main group metal-alkyl species;
  9. discuss the structure and bonding in main group metal-alkyl and metal-hydride species;
  10. interpret multinuclear NMR spectra to determine structure within main group species and to elucidate fluxional processes;
  11. explain trends in the reaction rates of transition metal complexes;
  12. recall basic substitution mechanisms of metal complexes, as well as mechanisms for rearrangement;
  13. discuss substitution pathways for square planar complexes;
  14. understand, and implement in the design of synthetic procedures, the trans effect and the trans influence;
  15. describe the mechanisms by which electron transfer can occur;
  16. identify likely electron transfer mechanisms for a given complex;
  17. explain/predict substitution pathways for typical substitutionally inert complexes;
  18. identify magnetic behaviour by the variation of the magnetic susceptibility with temperature;
  19. discuss the relationship between the magnetic susceptibility and the magnetic moment;
  20. predict the orbital contribution for a given dn configuration;
  21. predict the temperature dependence of an orbital contribution;
  22. predict the occurrence and magnitude of Jahn-Teller distortions in transition metal complexes;
  23. explain the relative preferences for low or high spin configurations in d4-7 complexes;
  24. identify HS-LS equilibria and explain the nature of a given equilibrium;
  25. relate the roles of solvation and coordination environment in stabilising metal and non-metal species;
  26. write out the periodic table, excluding lanthanides and actinides;
  27. understand the origins of the spectrochemical series and how to, from first principles, to place an unseen ligand within the series;
  28. count electrons and derive electron configurations for transition metal complexes and organometallics in weak/strong field cases;
  29. correlate spectra of transition metal complexes to symmetry and d-electron configuration;
  30. understand the effects of crystal field stabilisation energy on the kinetic and thermodynamic properties of complex ions;
  31. understand qualitatively the thermodynamics and kinetics of reactions of metal-ligand complexes.
  32. understand experimental methods for the investigation of reaction mechanisms and interpret experimental data.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

33 1-hour lectures, 27 hours of practical work (5 3-hour sessions and 3 4-hour sessions), 4 1-hour workshops, 4 tutorials

Skills that will be practised and developed

On completion of the module a student will be able to:

  1. rationalise trends in chemical properties within/across groups in terms of electronic and atomic properties;
  2. evaluate the roles of π-bonding, inert pair effect, and variations in overlap and bond strength in influencing properties;
  3. identify characteristic structural building blocks of extended structures and relate these to stoichiometry and physical properties;
  4. predict the structures and properties of yet unseen cluster molecules based on electron counting;
  5. interpret NMR spectra (diamagnetics and paramagnetics) for main group, transition metal complexes and organometallics;
  6. summarise key features of the chemistry of main group elements and account for these in terms of atomic properties;
  7. derive – in crystal field terms – orbital energy diagrams of tetrahedral and square planar complexes;
  8. derive and interpret MO diagrams for octahedral complexes and related organometallics.
  9. quantitatively determine an overall stability constant from stepwise constants, and interpret stability constant data;
  10. interpret physical measurements, derive key kinetic and thermodynamic parameters and comment upon the significance of the results;
  11. interpret ligand field spectra in terms of ligand field parameters, complex geometry and selection rules;
  12. interpret magnetic data of unknowns, and suggest identities which explain the observed behaviour.

How the module will be assessed

A written exam (3 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and tutorials) will allow the student to demonstrate his/her ability to judge and critically review relevant information.  Practical skills will be assessed via a series of laboratory-based exercises.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 10 Autumn semester workshops N/A
Exam - Spring Semester 60 REACTIVITY AND PROPERTIES OF THE ELEMENTS AND THEIR COMPOUNDS 3
Written Assessment 10 Spring semester workshops N/A
Practical-Based Assessment 10 Spring semester practical N/A
Practical-Based Assessment 10 Autumn semester practical N/A

Syllabus content

Main group chemistry (Autumn semester)

Ionic versus covalent bonding; role of d-orbitals; π-bonding; structure and bonding; aromaticity.

Chemistry of the p-block elements (Groups 13-16): systematic survey; ionic vs. covalent; trends in reactivity and structure; borazine, phosphazene and SN rings; multiple bonding between heavier main group elements (disilenes, distannenes, etc)

Electron-deficient compounds: diborane, Wade’s rules, carboranes, other main group clusters.

Organometallic chemistry of main group elements (s- & p-block): synthesis, reactivity, structure and bonding

 

Coordination chemistry (Spring semester)

Mechanisms of reactions of metal complexes

Trends in reaction rates as a function of periodicity. Electronic influences on rates.

Fundamental mechanistic types – associative, dissociative, interchange.

Determination of mechanisms, fundamental rate equation, thermodynamic parameters, dependence on pressure, stereochemical studies, labelling studies.

Other mechanisms – Bailar twist, conjugate base mechanism.

Ligand influences on reactivity of coordination complexes in aqueous solution: p-base/p-acid ligands.

Reaction mechanisms in square planar complexes, dual pathway mechanism.

Trans effect and trans influence. Werner’s studies on square planar complexes.

Oxidation reduction reactions, inner sphere and outer sphere mechanisms.

Principle of microscopic reversibility.

Magnetochemistry

Classical descriptions/definitions: diamagnetism, paramagnetism, ferromagnetism, antiferromagnetism, antiferrimagnetism (and related variations)

Relationships between T, chi and mu for various cases.

Langevin equation and measuring chi and mu: theory and practice

Van Vleck equation and the spin only formula

Magnetic moments (S+L)

Jahn-Teller effect  (tetragonal and trigonal) – structural and spectroscopic implications

High spin-low spin equilibria; HS-LS preferences for d4 vs d5 vs d6 vs d7


CH3202: Applications of Molecular Spectroscopy

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3202
External Subject Code 100413
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Professor Simon Pope
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module develops the use, application and interpretation of molecular spectroscopies together with analytical approaches to purification. The application of these techniques to deduce the molecular structures of a wide variety of organic and inorganic compounds will be described. Primary focus will be on the application of Infrared, UV-visible absorption and nuclear magnetic resonance (NMR). Modern chromatographic purification techniques (HPLC, GCMS) will also be described in the context of identifying molecular species.

On completion of the module a student should be able to

Knowledge and Understanding

  1. Describe the underlying physical principles behind modern spectroscopic techniques;
  2. Describe qualitatively and quantitatively the information provided by 1D and 2D NMR, IR, and UV-vis spectroscopies and mass spectrometry;
  3. Relate the appearance of IR, UV-vis, 1D and 2D NMR and mass spectra to the relevant structures and physical properties of the molecular species;
  4. From an appreciation of molecular form and structure predict the appearance of IR, UV-vis and NMR spectra for a wide variety of organic and inorganic molecules;
  5. Understand the fundamental basis of chromatography and the physical origins of separation;
  6. Discuss column design, support phase performance and ‘theoretical plates’;
  7. Describe the common methods of post-chromatographic product detection based on UV-vis and MS analyses;
  8. Prepare samples, operate spectrometers, and obtain qualitative and quantitative information from IR and UV-vis spectra.

 Intellectual Skills

  1. Deduce appropriate chromatographic purification procedures and spectroscopic methods for identifying molecular compounds;
  2. Analyse and interpret spectroscopic data to deduce detailed information about the molecular structure and physical properties of inorganic and organic compounds;
  3. Utilise appropriate combinations of spectroscopic data to identify molecular structures.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will consist of 33 x 1 hour lectures; 24 (8 x 3) hours problem-based workshops: 4 x 3 hr NMR, 1 x 3 hr IR (group theory), 1 x 3 hr UV-vis (Tanabe-Sugano), 1 x 3 hr MS (etc.), 1 x 3 hr combination of all; 20 (4 x 3 + 2 x 4) hours of practical; 4 x 1 hour tutorial.

Skills that will be practised and developed

Chemistry-specific skills are based upon developing an understanding and appreciation of the spectroscopic properties of organic and inorganic compounds and the use of spectroscopic techniques to deduce molecular structure and compound purity.  More generally, strong skill elements of the module are transferable: data analysis and problem solving underpin the majority of the module content and the student-led activities.

How the module will be assessed

A written exam (3 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and tutorials) will allow the student to demonstrate his/her ability to judge and critically review relevant information.  Practical skills will be assessed via a series of laboratory-based exercises.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 60 APPLICATIONS OF MOLECULAR SPECTROSCOPY 3
Written Assessment 10 Autumn semester workshops N/A
Written Assessment 10 Spring semester workshops N/A
Practical-Based Assessment 10 Spring semester practical N/A
Practical-Based Assessment 10 Autumn semester practical N/A

Syllabus content

Autumn

Applied NMR Spectroscopy (7L)

Revision of key concepts (coupling, resonant frequencies);

1D NMR spectra , I = ½ (including 1H, 13C, 19F, 31P, 103Rh, 29Si);

Decoupled spectra;

DEPT;

Satellites (i.e. non-100% abundant nuclei);

Chemical vs magnetic inequivalence in inorganic and organic systems;

Magnitude of coupling constants;

Fluxionality (Berry mechanism, coalescence temperature);

Prediction and analysis of NMR spectra for given molecular compounds;

Applied UV-vis Spectroscopy (5L)

Appearance of bands; vibronic structure;

Types of transition (π-π*, d-d, f-f, ILCT, MLCT, LMCT) and selection rules;

Relationship of electronic transitions to molecular structures;

Types of chromophore (including push-pull CT species);

Solvent dependence (positive and negative solvatochromism) of transitions and the nature of electronic transitions;

Chromatographic Techniques (5L)

Separation procedures;

Application to HPLC, GC, LC etc;

Ion exchange chromatography;

Detectors (incorporating Mass Spectrometry i.e. GCMS)

 

Spring

Applied IR Spectroscopy (4L)

Sample handling; effects of phase;

Structural information; vibrational modes;

Fingerprints; group frequencies;

Isotopic substitution (H/D);

Modes of ligand binding (linkage isomerism);

Application of group theory to M-CO complexes; prediction of bands from symmetry.

Applied NMR Spectroscopy part 2 (7L)

The Karplus relationship;

Second order coupling;

The Nuclear Overhauser Effect;

Exchange reactions and peak shape;

Monitoring reactions;

Applications of 2D NMR (COSY, HMQC/HSQC, NOESY/ROESY);

NMR spectra of quadrupolar nuclei (including 7Li, 10/11B, 14N, 27Al, 55Mn, 73Ge);

Applied UV-vis Spectroscopy part 2 (5L)

Revision of term symbols;

Electronic transitions and ligand field theory; spectrochemical series and ligand type;

Spectra of Oh vs. Td;

Jahn-Teller effects;

Symmetry and Tanabe-Sagano diagrams;

Orgel diagrams;

Racah B/C parameters and ligand donor type;

Use of UV-vis spectroscopy in deducing ligand substitution reactions at TM, oxidation states of metal ions and symmetry.


CH3204: Symmetry, Spectroscopy and Quantum Mechanics

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3204
External Subject Code 101050
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Dr David Willock
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module develops understanding of the fundamental nature of matter at the quantum level, along with experimental and theoretical methods used to probe this. The range of spectroscopic methods by which atoms and molecules are studied will be examined in detail, focussing on the physical information contained within spectra. Quantum mechanical description of model systems will set the foundations for deeper understanding of the structure and spectra of atoms and simple molecules, and of the bonding in more complex molecules. Consideration of symmetry and group theory is crucial in all aspects of this module; this will be introduced at the start of the module and applied throughout.

On completion of the module a student should be able to

Knowledge and Understanding

a) Recognise symmetry elements and operations in molecules, and use these to assign point groups;

b) Appreciate the use of character tables to describe the results of symmetry operations on molecules;

c) Use group theoretical arguments to predict features of rotational, infra-red and Raman spectra;

d) Know the parts of the electromagnetic spectrum used in common forms of spectroscopy, and describe the physical processes these are used to probe;

e) Understand the origins and appearance of typical rotational and vibrational absorption/emission and Raman spectra, predict their appearance for simple molecules, and extract chemical information from spectra;

f) Appreciate how electronic energy levels in atoms and molecules arise, predict spectra, and extract chemical information;

g) Describe theoretical treatment of wave properties of matter within the quantum mechanical approach;

h) Appreciate how solutions of the Schrödinger equation are found for model systems, and recognise the physical and chemical significance of these solutions;

i) Use quantum mechanical and group theoretical concepts to describe the bonding in diatomic and polyatomic molecules;

j) Apply concepts of molecular orbital and valence bond theories to describe simple molecules and coordination complexes.

  

Intellectual Skills

a) Appreciate fundamental aspects of matter at the quantum level, and the experimental evidence for theoretical descriptions;

b) Extract physical and chemical data from spectra, and relate this to theoretical concepts of molecular and electronic structure;

c) Utilise appropriate combinations of spectroscopic data to identify molecular structures.

d) Relate the three dimensional structure of molecules to their physical properties and use group theory to relate the two.

e) Infer molecular structure from spectroscopic data based on symmetry arguments.

f) Construct molecular orbital diagrams from a combination of symmetry and bonding theory.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will consist of 33 x 1 hour lectures; 18 (6 x 3) hours problem-based workshops: 1 x 3 hr symmetry, 1 x 3 hr spectroscopy, 2 x 3 hr quantum mechanics, 2 x 3 hr LCAO/MO theory; 26 (6 x 3 + 2 x 4) hours of practical; 4 x 1 hour tutorial.

Skills that will be practised and developed

Chemistry-specific skills are based upon developing an understanding and appreciation of the fundamental properties of matter, theoretical description of atomic and molecular structure, and the physical evidence for this. This knowledge will be applied to the use of spectroscopic and related experimental data to infer molecular structure through the application of group theory. More generally, strong skill elements of the module are transferable: problem solving and mathematical analysis underpin the majority of the module content and the student-led activities.

How the module will be assessed

A written exam (3 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and tutorials) will allow the student to demonstrate his/her ability to judge and critically review relevant information.  Practical skills will be assessed via a series of laboratory-based exercises.

Assessment Breakdown

Type % Title Duration(hrs)
Practical-Based Assessment 10 Autumn semester practical N/A
Written Assessment 10 Autumn semester workshops N/A
Exam - Spring Semester 60 SYMMETRY SPECTROSCOPY AND QUANTUM MECHANICS 3
Written Assessment 10 Spring semester workshops N/A
Practical-Based Assessment 10 Spring semester practical N/A

Syllabus content

Autumn

Symmetry (8L):

Elements and operations, classification of axes and planes, assignment of point groups.

Group Theory: Introduction of a basis, operations as matrices, characters to describe the results of operations, background to the construction of character tables.

Applications of Group theory: Use of characters to describe the result of operations on a basis, construction of reducible representations and application of the reduction formula, mathematical basis of selection rules, example applications in Rotational, IR, Raman spectroscopy and in chemical bonding.

Molecular Spectroscopy (9L):

Rotational and vibrational spectra: Microwave spectra, moments of inertia, selection rules in rotational transitions, the rotation of molecules, energy levels and effects of angular momentum in rotational spectra, diatomic and polyatomic molecules, rigid rotator and non-rigid rotator.

The vibrating diatomic molecule (Hooke’s law and the simple harmonic oscillator), molecular vibrations (selection rules), vibration-rotation spectra, P, Q, R branches, vibrations in polyatomic molecules, normal modes of vibration, IR spectroscopy.

Raman spectra, molecular polarizability, pure rotational Raman spectra for linear and spherical top molecules,

Electronic spectra (molecules): electronic spectra of diatomic molecules, Born-Oppenheimer approximation, term symbols for linear molecules, angular momentum and selection rules. Electronic states, and Franck-Condon factors, dissociation energies, fine structure, Fortrat diagram.

 

Spring

Quantum mechanics and Atomic Spectra (8L):

Wave properties of matters, kinetic and potential energy, wave-particle duality, postulates of QM, Schrödinger equation, uncertainty principle.

Applications of Schrödinger equation: Boundary conditions, Particle in a box, barrier tunnelling, harmonic oscillator, rotations and angular momentum, the hydrogen atom, hydrogen like orbitals.

Extensions of basic theory: Many electron atoms (He), the Pauli principle, the chemical bond, the periodic table.

Electronic spectra (atoms): electronic wave functions, Coulombic interaction and term symbols, exchange interactions (multiplicity of states) and spin-orbit interactions, Russell-Saunders coupling and j-j coupling, the effect of an external magnetic field and the Zeeman effect.:

Chemical Bonding (8L):

Linear Combination of Atomic Orbitals: LCAO applied to the construction of molecular orbital diagrams for heteronuclear diatomics (HF, CO), and  polyatomics (BeH2, BH3, CH4, SF6) by use of group orbitals. Delocalised molecular orbitals. Normalisation constants.

Comparison of molecular orbital and valence bond approaches to chemical bonding.

Walsh diagrams for H2O and BeH2 – MO approach to molecular geometry.

Extension of LCAO/MO approach to co-ordination complexes of Oh, Td and D4h symmetry. Symmetry descriptors of relevant orbitals, relationship to/differences from CFT.


CH3205: Thermodynamics and Kinetics

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3205
External Subject Code 101050
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Dr Alison Paul
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module explores fundamental concepts in thermodynamics and kinetics, including an introduction to statistical mechanical approaches.  Building on the introduction of enthalpy, entropy and free energy in the module CH3101, the relationship between free energy and different types of equilibrium constants will be explored.  Statistical mechanical definitions of simple concepts in thermodynamics and kinetics will be developed. The key topics of electrochemistry and colloid science will then be used to exemplify the relationship between energy and structure. Experimental routes to obtaining critical thermodynamic quantities are explored in the accompanying laboratory classes.  The kinetics aspect of this module will build on introductory material (Yr 1) to the level where complex experimental kinetics may be treated mathematically, focusing on complex sequences of elementary reactions, competing reactions and chain reactions, together with aspects of the kinetics of surface processes such as catalysis and corrosion.

On completion of the module a student should be able to

 Knowledge and Understanding

  1. show a detailed understanding of the laws of thermodynamics;
  2. demonstrate an understanding of the relationship between equilibrium constants and free energy changes;
  3. define chemical potential and describe how this varies with changing system composition;
  4. show how kinetic theory can be extended to chemical reactions using the simple assumptions of collision theory;
  5. discuss the limitations of collision theory in describing the gas phase reactions of molecules;
  6. demonstrate an understanding of the link between statistical models and thermodynamic quantities;
  7. illustrate how the Boltzmann distribution arises from the statistical definitions of internal energy, entropy;
  8. appreciate how a statistical mechanics approach provides an alternative to collision theory;
  9. define microstates and link them to thermodynamic observables for a given system;
  10. illustrate how the Boltzmann distribution arises from the statistical definitions of internal energy and entropy;
  11. explain the concept of activity, describe ionic strength, ideal and non-ideal electrolytes and how solution non-ideality influences solubility products;
  12. demonstrate understanding of the precepts underlying the Debye-Hückel limiting law;
  13. recall and use the Nernst equation, determine electrode polarities of an electrochemical cell and calculate standard electrode potentials from tabulated data;
  14. calculate cell EMF and hence thermodynamic parameters including Gibbs free energy;
  15. demonstrate understanding of surfactant adsorption and aggregation behaviour in aqueous solution, and the thermodynamic driving forces for this;
  16. name and describe thermodynamic models for surfactant micellisation based on chemical potentials and equilibrium constants;
  17. describe the origins of key contributions to the Gibbs free energy change for various dispersion processes;
  18. sketch and describe potential energy diagrams for various types of colloidal particle dispersion;
  19. understand the relationships between empirical reaction rates and reaction mechanisms, and describe the concept of the rate determining step;
  20. employ the steady-state and equilibrium approximations to analyse kinetic data;
  21. describe the steps involved in surface adsorption;
  22. recall the assumptions of the Langmuir and BET isotherms;
  23. describe modern experimental methods of studying reaction kinetics.

 Intellectual Skills

  1. understand the use of theoretical models to explain the kinetics and thermodynamics observed in real systems;
  2. design practical experiments based on equilibrium systems to obtain key thermodynamic parameters;
  3. design practical experiments to investigate the kinetics of complex reactions;
  4. appreciate the design criteria behind the formulation of common colloidal products.

How the module will be delivered

The module will be delivered in 33 hours of lectures (33 x 1 hr), 4 hours of tutorials, 10 hours of assessed (formative and summative) workshops and 27 hours of laboratory work.

Skills that will be practised and developed

Statistical analysis of experimental data, including errors, accuracy and precision.

Awareness and importance of COSHH, completion of associated documents.

How the module will be assessed

A written exam (3 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops and tutorials) will allow the student to demonstrate his/her ability to judge and critically review relevant information.  Practical skills will be assessed via a series of laboratory-based exercises.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 10 Spring semester workshops N/A
Exam - Spring Semester 60 THERMODYNAMICS AND KINETICS 3
Written Assessment 10 Autumn semester workshops N/A
Practical-Based Assessment 10 Spring semester practical N/A
Practical-Based Assessment 10 Autumn semester practical N/A

Syllabus content

Lecture material will be delivered in the following sections.  Each section will have  associated assessed workshop and tutorial material.

1.  Concepts in thermodynamics (4L)

Thermodynamic quantities such as ∆G, ∆H, ∆S. Revision of first law of thermodynamics (summary), second law of thermodynamics (entropy, direction of spontaneous change, absolute entropies, entropy of an ideal gas, and the third law).

Equilibrium thermodynamics: relationships between equilibrium, free energy and chemical potential: Gibbs free energy of formation, extensivity and partial molar quantities, solubility products.

Helmholtz and Gibbs energies, standard molar Gibbs energies.

Basic thermodynamics of gases, liquids and solids. Surface tension.

 2. Introduction to statistical mechanics (6L)

A brief review of the kinetic theory of gases and its extension to collision theory of reaction rates.

Failures of the collision theory illustrated with examples from gas kinetics.

Development of statistical mechanics starting from a conceptual definition of a microstate, simple examples of microstate counting.

Statistical definition of internal energy, entropy and chemical potential.

Derivation of the Boltzmann distribution.

3. Applied thermodynamics and equilibria:Electrochemistry (6L)

Links between Gibbs free energy and electrical work for reversible cells. Gibbs-Helmholtz equation and its application to electrochemical cells.

Solutions and solubility products. Susceptibility to corrosion from measurements of EMF.

Concept of activity. Ionic strength principle. Debye-Huckel limiting law.

Redox potentials. Electrochemical potentials – relationships to chemical potentials. Nernst Equation

The Boltzmann formula for entropy and configurational entropy

4. Applied thermodynamics and equilibria: Colloid science (6L)

Introduction to colloidal systems: surfactants, micelles, microemulsions and particle suspensions. Effect of surfactants on surface tension. 

Thermodynamic models of micellisation; relationship between DG and the critical micelle concentration – chemical potentials and equilibrium constants. Factor contributing to free energy change for micellisation.

Stability in liquid/liquid dispersions – contributions to free energy change for dispersion.

Stability in solid/liquid dispersions – interaction energies and potential energy diagrams.

5. Solution kinetics (7L)

Derivation of simple rate equations for complex reactions (consecutive, parallel, reversible unimolecular processes),

Approximate solutions to these via the steady-state and equilibrium approximations.

Enzyme kinetics (including various forms of inhibition),

Chain reactions (branching chains, explosions, oscillating reactions).

Interpretation of rate constants in terms of diffusion- or activation-controlled reactions.

Transition state theory, from the standpoint of equilibrium constants.

6. Surface kinetics (3L)

The kinetics of reactions at surfaces will be introduced in terms of rates of adsorption & desorption, precursor states and the common mechanisms (Langmuir-Hinshelwood and Eley-Rideal). Kinetic methods of studying surface reactions will be highlighted.

Laboratory sessions will be divided into two parts, four sessions in Autumn, five sessions in Spring.  Each part is designed to reflect the theory of kinetics and thermodynamics presented in lectures.

Thermodynamics and Electrochemistry (13 hrs, Autumn semester)

Measurement of standard enthalpies of formation and reaction stoichiometries via calorimetry

Measurement of equilibrium constants using a spectroscopic method.

Measurement of standard electrochemical potentials.

Measurement of Gibbs free energies, entropies and enthalpies for a reversible electrochemical cell.

Kinetics and Equilibria (14 hrs, Spring semester)

Computer simulation and analysis of reactivity data,

Simple characterisation of reaction rates (pH, Uv-vis),
Competition in reactions (enzyme kinetics)

Oscillating reactions.

 


CH3206: Key Skills for Chemists

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3206
External Subject Code 100417
Number of Credits 10
Level L5
Language of Delivery English
Module Leader PROFESSOR Philip Davies
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module builds on the knowledge, understanding and skills acquired by successful completion of the Year 1 module CH3105.  Students will have opportunities to enhance their employability, by increasing their expertise in a variety of areas, such as: data retrieval, analysis and presentation; teamworking; information technology and communication.

On completion of the module a student should be able to

  1. Locate available sources for retrieval of scientific information, and utilise a variety of methods for its extraction and presentation
  2. Effectively explain aspects of chemistry to both expert and non-expert audiences
  3. Prepare effectively for job applications and interviews.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

11 2-hour lecture/workshops. These will be a mixture of lecture type presentations and workshop events.

Skills that will be practised and developed

Intellectual skills

  1. Ability to analyse a topic, either in order to prepare for a talk or other presentation, or to write an extended essay.

Chemistry-specific skills

  1. Apply risk assessment principles to chemical situations, including the correct location and use of COSHH information;
  2. Use software tools to accomplish tasks in chemistry.

Transferable skills

  1. Search electronic sources for technical information;
  2. Prepare and present an impactful and informative presentation;
  3. Work with a small team to prepare and present a poster;
  4. Write an extended essay on a given topic;
  5. Manage time efficiently and work in groups to accomplish tasks;
  6. Prepare an accurate and comprehensive risk assessment.

How the module will be assessed

The module is summatively assessed via three tasks, an essay, an oral presentation and a group poster. The poster and talk will involve an element of peer assessment. There will also be a series of formative tasks during the module.

 

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 50 Extended Essay N/A
Presentation 25 Poster presentation N/A
Presentation 25 Oral Presentation N/A

Syllabus content

Data-base searching e.g. Scopus, Web of Knowledge, Sci-finder.

Chemistry resources on the Internet.

Use of a reference manager program.

Use of chemical drawing software.

Correct referencing and acknowledgement; avoidance of plagiarism.

Presentation skills, to be used in a short talk and a group poster.

Essay writing skills.

Risk assessment, including COSHH.

Career reflection, management and interview skills (to be taught with assistance from Careers Service).


CH4203: Further Organic and Biological Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4203
External Subject Code 100422
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module builds on the concepts introduced in year 1, and provides a coherent mechanistic overview of many key organic functional groups, including both their synthesis and reactivity. After an overview of advanced carbonyl group chemistry, the synthesis and reactivity of aromatic, heteroaromatic and heterocyclic systems, which are key building blocks for the preparation of all materials with importance to society, will be described. The final section of the module presents an introduction to understanding stereochemical control in organic synthesis, i.e. controlling the 3-dimensional organisation of atoms in a molecule.

On completion of the module a student should be able to

Knowing

  • Describe reaction mechanisms using curly arrow convention to predict and rationalise the outcome of organic reactions.
  • Describe the general characteristics and reactivity of a range of saturated and unsaturated organic compounds including alkenes, carbonyls, aromatics and heteroaromatic compounds.
  • Understand the fundamental principles by which a reaction can be stereoselective, and the energetic basis for stereoselectivity in a range of selective organic transformations.

Acting

  • Apply fundamental principles of organic reactivity to predict and rationalise the outcome of organic chemical reactions.
  • Use mechanistic reasoning based on known reaction pathways to deduce the likely mechanisms of unknown, but similar, reactions.
  • Experimentally prepare, purify and identify a range of simple organic compounds.

Being

Plan and design the synthesis of a target heterocyclic compound using material covered in CH4103 (1st year organic chemistry) and the syllabus content of this module.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

33 x 1-hour lectures, 27 (5 x 3 + 3 x 4) hours of laboratory work, 2 x 1 hour class test sessions (test + feedback) 4 x 1-hour workshops, 4 x 1-hour tutorials. Lectures will be used to deliver content and problem solving, addressing all three categories of the learning outcomes. Laboratory work will allow students to gain experience and address the ‘Acting’ learning outcomes. The summative class test, workshop, tutorials and formative workshops will be used to provide guidance and feedback on progress towards the learning outcomes.

Skills that will be practised and developed

  1. apply the fundamentals of organic chemistry to a range of situations, including some extension to previously unseen cases;
  2. draw mechanisms for organic reactions covered within the syllabus, and extrapolate the fundamental principles to related but unseen examples;
  3. apply logical thinking to the planning of an organic synthesis, to choose appropriate strategies, reagents and reaction conditions for the chemistry covered at this level;
  4. understand and use the conventions for representation of molecular structures;
  5. set up laboratory apparatus for handling organic compounds and carry out a range of preparative and qualitative analyses of typical organic compounds;
  6. link theory and experimental practice in synthetic procedures.

How the module will be assessed

Written coursework and examinations will comprise problems based on lecture material, which are extended to previously unseen molecules and reactions to enable a student to demonstrate achievement of a combination of knowledge, understanding and intellectual learning outcomes. Learning outcomes relating to chemistry-specific practical skills will be assessed through laboratory work.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 60 Further Organic and Biological Chemistry 3
Practical-Based Assessment 10 Autumn semester practical N/A
Written Assessment 10 Spring semester workshops N/A
Written Assessment 10 Autumn semester workshops N/A
Practical-Based Assessment 10 Spring semester practical N/A

Syllabus content

Further Functional Group Chemistry (Autumn semester)

Carbonyl Chemistry 3: Further examples of enols and enolate chemistry: Crossed aldol, Knoevenagel and related condensations. Mannich reaction. Dianion chemistry. Kinetic and thermodynamic enolates (as silyl enol ether formation). The Wittig reaction and commonly-used variants. Enolate-type chemistry of sulfoxides, sulfones and sulfoximines. Reductive amination reactions.

Alkene Chemistry 2: Hydroboration and epoxidation of alkenes. Ozonolysis of alkenes. Dihydroxylation and oxidative cleavage of diols.

Rearrangements: Migration to electron-deficient nitrogen and oxygen (Baeyer-Villiger, Beckmann, Curtius and related rearrangements – Hofmann, Lossen, Schmidt). Carbocation rearrangements. The pinacol and semi-pinacol rearrangement.

Conjugation: Conjugate addition to alpha, beta-unsaturated carbonyl compounds. Organocuprates and malonate-type nucleophiles (including Robinson-type annulation reactions). Baylis-Hillman reaction.

Aromatic Chemistry 2: Other reactions of aromatic systems. Nucleophilic substitution (SNAr). Hydrogenation and other reduction methods in aromatic systems (Birch reduction). Diazonium salts (Sandmeyer reactions). Formation and reactivity of benzyne. Introduction to cross-coupling functionalized benzenes with a focus on synthetic applications.

 

Formation & Reactivity of Rings and Stereoselectivity (Spring semester)

Aromatic Heterocyclic Synthesis: Retrosynthetic analysis and synthesis of aromatic heterocyclic systems – pyridine, pyrrole, furan, oxazole, thiazole, imidazole and some of their benzo-fused analogues. Emphasising links with carbonyl chemistry. This will also include examples of non-aromatic heterocycle synthesis using the same mechanisms.

Aromatic Heterocycle Reactivity: Electrophilic substitution in heteroaromatic systems, including Vilsmeier-Haack and Pictet-Spengler reactions. Nucleophilic substitution of halogenated heteroaromatic systems. Emphasizing difference in basicity and reactivity of pyridines, pyrrole, indoles and imidazoles.

Ring-forming reactions: Shapes of cycloalkanes, focusing on medium sized rings, and the role of conformational and orbital effects in ring-forming reactions. Diels-Alder reaction. 1,3-dipolar cycloaddition with a few examples of non-aromatic heterocycle synthesis. Baldwin’s rules for ring closure.

Molecular Origins of Stereoselectivity: Introduction of fundamental criteria for stereoselective reactions. Energy profiles for reactions that can proceed via diastereomeric transition states. Substrate-controlled stereoselective reactions: Reduction of cyclohexanones, epoxidation/cyclopropanation of cyclic allylic alcohols. Cram/Felkin-Anh model for stereoselective addition to carbonyls. Zimmerman-Traxler transition states for diastereoselective aldol reactions (relating to enolate geometry).

 

Laboratory work (Autumn and Spring semesters)

Building on skills introduced in CH4103 (1st year organic chemistry), prepare and purify compounds using a range of synthetic techniques. Acquire and analyse experimental data, particularly spectroscopic data, and determine the outcome of a reaction.


CH4207: Introduction to the Chemistry of Life

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4207
External Subject Code 100948
Number of Credits 10
Level L5
Language of Delivery English
Module Leader Dr James Redman
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module introduces the principles of the organic chemistry of life with illustrations from carbohydrate metabolism and amino acid biosynthesis. The logic of biochemical transformations and the necessity for cofactors will be rationalised in terms of reaction mechanisms involving the movement of electrons.

On completion of the module a student should be able to

  • Knowing:
  • Demonstrate awareness of biologically relevant carbohydrate and amino acid structure and reactivity.
  • Outline the roles of primary metabolism and metabolites in living organisms.

 

Acting:

  • Propose cofactors, intermediates and mechanisms for primary metabolic reactions.
  • Perform small-scale enzyme catalysed reactions in the laboratory.

Being:

  • Search for, and retrieve, information from a variety of sources (literature, electronic databases).
  • Work in a group to plan and execute an investigation.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Content will be delivered primarily using lectures (17 h across one semester) that will address the learning outcomes under the ‘Knowing’ heading.

 

Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills and information retrieval related to the first “Acting” and “Being” learning outcomes. The workshops will provide the opportunity to develop skills in predicting bio-organic reaction mechanisms, and using on-line databases to search for metabolites and pathways. A laboratory practical involving group work will address the second “Acting” and “Being” learning outcomes.

Skills that will be practised and developed

Skills that will be practised and developed:

 

On completion of the module the student will be able to:

a) rationalise reaction mechanisms of biological molecules using the curly arrow formalism of organic chemistry;

b) suggest biochemically relevant reactivity of previously unseen molecules using the principles of organic chemistry;

c) predict when a cofactor will be required for a biochemical transformation;

d) perform and monitor a biochemical reaction in the laboratory;

e) use electronic and printed resources to search for and retrieve relevant information;

f) report solutions to problems in writing.

g) keep written records on laboratory work;

h) group working.

How the module will be assessed

Formative assessment: The first two workshops will be assessed formatively, and feedback provided either orally or in written form. This will give students an opportunity to consolidate the factual module content (knowledge) and to practice applying this to solving problems

 

Summative assessment: An examination will assess the “Knowing” learning outcomes, and ability of students to rationalise metabolic reactions (“Acting”). Practical skills (“Acting”), group work and planning (“Being”) will be assessed through a laboratory exercise and report. Information searching and retrieval (“Being”) skills will be assessed through a workshop exercise.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2 h) during the Resit Examination Period. 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Workshops N/A
Exam - Spring Semester 60 Introduction to the Chemistry of Life 2
Practical-Based Assessment 20 Practical N/A

Syllabus content

Mandatory content:

Structure and stereochemistry of alpha amino acids and the side chains of the proteinogenic amino acids.

Side chain functional groups, polarity, pKaand charge at pH 7.

Ability of side chains to engage interactions (hydrogen bonding, hydrophobic interactions, ionic bonding).

Condensation of amino acids to dipeptides and poly-peptides and proteins, and (briefly) the biological significance of these molecules.

 

Structure of aldose and ketose sugars.

Hemiacetals - pyranose and furanose forms of sugars, alpha and beta stereochemistry.

Structure and hydrolysis of glycosides, with examples of maltose, cellobiose, sucrose.

Representation of carbohydrates as Fischer and Haworth projections.

 

Glycolysis, with an emphasis on phosphorylation, aldolase retro-aldol, triose phosphate isomerase, phosphohexose isomerase mechanisms.

Structures of phosphate anhydrides (ATP) and esters. Phosphorylation and hydrolysis reactions, thermodynamics and kinetics.

Synthesis of acetyl-CoA by the pyruvate dehydrogenase complex and the role of thiamine pyrophosphate (TPP).

Role of NAD+/NADH in redox reactions.

The citric acid cycle – the intermediates and the chemical relationships between them.

Outline of the electron-transport chain, chemiosmotic theory and ATP synthesis.

Pyridoxal phosphate (PLP) and its role in transamination, using biosynthesis of alanine as an example.

Biosynthesis of valine from pyruvate. Role of TPP, the acyloin rearrangement and PLP dependent transamination.

Leucine biosynthesis from alpha-ketoisovalerate. Aldol condensation with acetyl-CoA, decarboxylation of beta-ketoacids.


CH5201: Further Physical Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5201
External Subject Code 100417
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Dr David Willock
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

The aim of this module is to develop understanding of the fundamental nature of matter, and how this relates to chemical phenomena. This encompasses fundamental quantum, thermodynamic and symmetry arguments before relating these to a range of spectroscopic, kinetic and condensed matter applications.

On completion of the module a student should be able to

  1. Demonstrate understanding of the importance of symmetry in molecular structure and spectra.
  2. Recognise key features of rotational, vibrational and electronic spectra and extract chemical information from these.
  3. Understand the importance of thermodynamic quantities and how they vary with system composition and relate to statistical models.
  4. Appreciate key features of quantum mechanical description of matter, apply this knowledge to find solutions for model systems, and to understand their significance.
  5. Understand the process of aggregation and adsorption in aqueous solution, and how these depend on thermodynamic driving forces, for various types of soft matter.
  6. Appreciate the kinetics of complex reactions in gas phase, solution and on surfaces, and employ approximations to analyse kinetic data and derive rate laws.

 

How the module will be delivered

38 x 1 h lectures, 6 x 1 h tutorials, 6 x 1 h workshops. Lectures will deliver the core course content, addressing all learning outcomes. Formative workshops and tutorials will selectively address learning outcomes with an emphasis on problem solving and forging links between topics

Skills that will be practised and developed

Intellectual skills

  • Ability to link formal theory with the observed behaviour of matter.

 

Chemistry-specific skills

  • Apply fundamental concepts on the behaviour of matter to rationalise experimental observations using theoretical descriptions.
  • Extract physical and chemical data from experiments, and relate to theoretical concepts.
  • Utilise appropriate combinations of spectroscopic data to identify molecular structures and properties.
  • Understand the how theoretical models can be used to explain observed behaviour in real systems.
  • Appreciate the design criteria behind the formulation of common colloidal products.

 

Transferable skills

  • Use of qualitative arguments to develop a theoretical model of a process;
  • Use of quantitative measurements to verify or disprove theoretical models.

How the module will be assessed

Tutorials throughout the module (3 in each semester) will provide formative feedback, allowing students the chance to assess their competence. Formative workshops will be used to enhance this process. A January class test will provide 20% of the credit, and will allow students the chance to assess their progress and calibrate their performance.  A final exam at the end provides the bulk (80%) of the summative assessment.

 

Tutorials and formative workshops will train students in problem solving associated with the syllabus, and incorporate material being taught at the time.

 

The January class test will address learning outcomes 1-3, with the end of module exam addressing all the learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

The examination element of assessment can be retaken in the August exam period.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 80 Further Physical Chemistry 2
Class Test 20 Jan Class Test N/A

Syllabus content

- Symmetry and group theory: Elements and operations, classification of axes and planes, assignment of point groups; group theory, basis, operations as matrices, characters and character tables; reducible representations and reduction formula, mathematical basis of selection rules, applications in rotational, IR, and Raman spectroscopy.

 

- Further Spectroscopy: Microwave spectra, moments of inertia, selection rules, rotation of molecules, energy levels and angular momenta, diatomic and polyatomic molecules, rigid and non-rigid rotors; Molecular vibrations, selection rules, vibration-rotation spectra, P, Q, R branches, vibrations in polyatomic molecules, normal modes of vibration, IR spectroscopy. Raman spectra, polarizability, pure rotational Raman spectra for linear and spherical top molecules. Electronic spectra, Born-Oppenheimer approximation, electronic states, Franck-Condon factors, dissociation energies, fine structure, Fortrat diagram.

 

- Quantum mechanics: wave-particle duality, postulates of QM, Schrödinger equation, uncertainty principle; Model Hamiltonians, boundary conditions, Particle in a box, tunnelling, harmonic oscillator, hydrogen atom; Many electron atoms, Pauli principle, periodicity; Atomic spectra: electronic Coulombic and exchange interactions, spin-orbit coupling, Russell-Saunders scheme, term symbols.

 

- Advanced kinetics: rate equations for complex reactions, steady-state and equilibrium approximations; enzyme kinetics; chain reactions; interpretation of rate constants; transition state theory. Surface kinetics, common mechanisms 

 

- Further Thermodynamics: relationships between equilibrium, free energy and chemical potential: Gibbs free energy of formation, extensivity and partial molar quantities, solubility products; Helmholtz and Gibbs energies, standard molar Gibbs energies; Thermodynamics of gases, liquids and solids. Surface tension. Introduction to statistical mechanics: definition of microstate, microstate counting, internal energy, entropy and chemical potential.

 

- Soft matter: Introduction to colloids, surfactants, micelles, microemulsions and particle suspensions; effect of surfactants on surface tension; thermodynamic models of micellisation and critical micelle concentration; free energy change for micellisation; liquid/liquid and solid/liquid dispersions, free energy changes, interaction energies and potential energy diagrams.


CH5202: Structure, bonding and reactivity in compounds of the p and d-block elements

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5202
External Subject Code 100417
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Dr Ian Fallis
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module builds on the knowledge, understanding and skills acquired by successful completion of the Year 1 module CH5102, to explore further the chemistry of main group and transition elements.  Trends in the behaviour of the p-block elements and their compounds are considered, with particular focus on the inert pair effect, the role of d-orbitals, p-bonding, and structure and bonding in main group and “electron-deficient’ compounds.  

The mechanisms of substitution and redox reactions of transition metal complexes are described.  Trends in reactivity and magnetic properties are explained in terms of ligand field theory.

Students will develop a formal understanding of bonding in transition metal complexes, as a platform for understanding the spectroscopy and reactivity of such complexes.

Students will develop a systematic knowledge of organometallic chemistry, and thereby explore some of the conceptual links between organic and inorganic chemistry. 

On completion of the module a student should be able to

  1. rationalise trends in chemical properties within/across groups in terms of electronic and atomic properties and identify characteristic structural building blocks of extended structures
  2. evaluate the roles of π-bonding, inert pair effect, and variations in overlap and bond strength in influencing properties and predict the structures and properties of yet unseen cluster molecules based on electron counting;
  3. derive – in ligand field terms – orbital energy diagrams of tetrahedral and square planar complexes and use these to interpret both magnetic properties and their UV/vis absorption spectra
  4. derive and interpret MO diagrams for octahedral complexes and related organometallics and us this as the for understanding the 18e rule 
  5. use an MO bonding description to describe the bonding of common ligands to transition metals. Appreciate synthetic methods to make simple complexes.
  6. understand basic reactivity of transition metal organometallic complexes, exemplified by ligand substitution, oxidative addition, reductive elimination and migratory insertion reactions.
  7. use quantum mechanical and group theoretical concepts to describe the bonding in diatomic and polyatomic molecules and apply concepts of molecular orbital and valence bond theories to describe simple molecules and coordination complexes.

How the module will be delivered

40 x 1 h lectures, 6 x 1 h tutorials and 4 x 1 h workshops.

Skills that will be practised and developed

Intellectual Skills

  • Apply theoretical frameworks to observed properties
  • Extrapolate from the fundamental principles and examples given in lectures to related but unseen examples

Chemistry-Specific Skills

  • use MO diagrams, with electron counting protocols, to establish both p and d block metal complex structures and suggest likely reaction pathways
  • use the electronic structure of a complex to derive the magnetic and spectroscopic properties of metal complexes
  • use the concepts of sigma donation and pi backbonding to account for the stability of organometallic complexes, and to suggest patterns of reactivity
  • use quantum mechanical and group theory concepts to develop bonding theory

 

Transferrable Skills

  • Use qualitative arguments and quantitative measurements to discuss a theoretical model or framework.

How the module will be assessed

Tutorials throughout the module (3 in each semester) will provide formative feedback, allowing students the chance to assess their competence. Formative workshops will be used to enhance this process.

A January class test will provide 20% of the credit, and allow students the chance to assess their progress and calibrate their performance. A final exam at the end of the module provides the bulk (80%) of the summative assessment.

 

Tutorials and formative workshops will train students in problem solving associated with the syllabus, and incorporate material being taught at the time.

 

The January class test will address learning outcomes 1–3, with the end of module exam addressing all the learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Class Test 20 Jan Class Test N/A
Exam - Spring Semester 80 Spring Exam 2

Syllabus content

Main group chemistry

Ionic versus covalent bonding; role of d-orbitals; π-bonding; structure and bonding; aromaticity.

Chemistry of the p-block elements (Groups 13-16): systematic survey; ionic vs. covalent; trends in reactivity and structure; borazine, phosphazene and SN rings; multiple bonding between heavier main group elements (disilenes, distannenes, etc)

Electron-deficient compounds: diborane, Wade’s rules, carboranes, other main group clusters.

Organometallic chemistry of main group elements (s- & p-block): synthesis, reactivity, structure and bonding

 

Coordination chemistry

Mechanisms of reactions of metal complexes

Trends in reaction rates as a function of periodicity. Electronic influences on rates.

Fundamental mechanistic types – associative, dissociative, interchange.

Determination of mechanisms, fundamental rate equation, thermodynamic parameters, dependence on pressure, stereochemical studies, labelling studies.

Other mechanisms – Bailar twist, conjugate base mechanism.

Ligand influences on reactivity of coordination complexes in aqueous solution: p-base/p-acid ligands.

Reaction mechanisms in square planar complexes, dual pathway mechanism.

Trans effect and trans influence. Werner’s studies on square planar complexes.

Oxidation reduction reactions, inner sphere and outer sphere mechanisms.

Principle of microscopic reversibility.

 

Transition metal spectroscopy

Revision of term symbols;

Electronic transitions and ligand field theory; spectrochemical series and ligand type;

Spectra of Oh vs. Td;

Jahn-Teller effects;

Symmetry and Tanabe-Sagano diagrams;

Orgel diagrams;

Racah B/C parameters and ligand donor type;

 

d-Block Organometallic Chemistry

MO diags for octahedral complexes: sigma and pi bonding. Electron counting, co-ordination compounds vs organometallics. The 18 electron rule and exceptions to it, including 16 electron square planar complexes.

Bonding of ligands to metal centres.

Carbon monoxide: sigma donation, pi backbonding, effect on IR spectra

Phosphines: bonding and steric effects

Hydrides and dihydrogen: bonding, backbonding and transformation to dihydride. Recognition that is oxidative addition.

Organic molecules as ligands, exemplified through systems such as: h1 bonding with alkyls; h2 with alkenes; h3 with allyls; h4 with cyclobutadiene; h5 with cyclopentadienyl; h6 with benzene

Carbenes: Fischer, Schrock and NHC. Other less common ligands

Reactions of organometallics

Ligand substitution exemplified by carbonyl replacement, the differences between 16e and 18e complexes (associative vs dissociative substitution). Masked dissociative pathways.

Oxidative Addition and Reductive Elimination.

1,1-Migratory insertion reactions, as exemplified by migration onto carbonyl ligands.

1,2-Insertions and β-hydride elimination.

 

Bonding (group theory)

Quantum mechanics and group theory descriptions of orbitals, and their overlap, leading to the bonding in diatomic and polyatomic molecules;

Molecular orbital and valence bond theories for small molecules and coordination complexes.

 


CH5203: Further Organic and Biological Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5203
External Subject Code 100417
Number of Credits 20
Level L5
Language of Delivery English
Module Leader Dr Yi-Lin Wu
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module builds on the concepts introduced in year 1, and provides a coherent mechanistic overview of many key organic functional groups, including both their synthesis and reactivity. After an overview of advanced carbonyl group chemistry, the synthesis and reactivity of aromatic, heteroaromatic and heterocyclic systems, which are key building blocks for the preparation of all materials with importance to society, will be described. The final section of the module presents an introduction to understanding stereochemical control in organic synthesis, i.e. controlling the 3-dimensional organisation of atoms in a molecule.

On completion of the module a student should be able to

 

  1. Describe reaction mechanisms using curly arrow convention to predict and rationalise the outcome of organic reactions.
  2. Describe the general characteristics and reactivity of a range of saturated and unsaturated organic compounds including alkenes, carbonyls, aromatics and heteroaromatic compounds.
  3. Understand the fundamental principles by which a reaction can be stereoselective, and the energetic basis for stereoselectivity in a range of selective organic transformations.
  4. Apply fundamental principles of organic reactivity to predict and rationalise the outcome of organic chemical reactions.
  5. Use mechanistic reasoning based on known reaction pathways to deduce the likely mechanisms of unknown, but similar, reactions.
  6. Plan and design the synthesis of a target heterocyclic compound using material covered in CH5103 (1st year organic chemistry) and the syllabus content of this module.

 

How the module will be delivered

32 x 1 h lectures, 12 x 1 h formative workshops, 6 x 1 h tutorials.

Lectures will deliver content related to all learning outcomes. These will be consolidated by tutorial work, which will provide tailored feedback to students. Formative workshops and feedback will address all learning outcomes, but weighted more towards learning outcomes 4–6.

Skills that will be practised and developed

Intellectual Skills

  • apply a logical, problem-solving approach to organic chemistry problems;

 

Chemistry-Specific Skills

  • understand and use the conventions for representation of molecular structures;
  • draw mechanisms for organic reactions covered within the syllabus;
  • design an organic synthesis, to choose appropriate strategies, reagents and reaction conditions for the chemistry covered at this level;
  • link theory and experimental practice in synthetic chemistry.

 

Transferrable Skills

  • extrapolate from fundamental principles to more complex, unseen, examples.

How the module will be assessed

Written coursework and examinations will comprise problems based on lecture material, which are extended to previously unseen molecules and reactions to enable a student to demonstrate achievement of the learning outcomes. Both assessments will allow all learning outcomes to be addressed. The January test is an opportunity to receive feedback on their progress towards the learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 80 Further Organic Chemistry 2
Class Test 20 Jan Class Test N/A

Syllabus content

Further Functional Group Chemistry (Autumn semester)

Carbonyl Chemistry 3: Further examples of enols and enolate chemistry: Crossed aldol, Knoevenagel and related condensations. Mannich reaction. Dianion chemistry. Kinetic and thermodynamic enolates (as silyl enol ether formation). The Wittig reaction and commonly-used variants. Enolate-type chemistry of sulfoxides, sulfones and sulfoximines. Reductive amination reactions.

Alkene Chemistry 2: Hydroboration and epoxidation of alkenes. Ozonolysis of alkenes. Dihydroxylation and oxidative cleavage of diols.

Rearrangements: Migration to electron-deficient nitrogen and oxygen (Baeyer-Villiger, Beckmann, Curtius and related rearrangements – Hofmann, Lossen, Schmidt). Carbocation rearrangements. The pinacol and semi-pinacol rearrangement.

Conjugation: Conjugate addition to alpha, beta-unsaturated carbonyl compounds. Organocuprates and malonate-type nucleophiles (including Robinson-type annulation reactions). Baylis-Hillman reaction.

Aromatic Chemistry 2: Other reactions of aromatic systems. Nucleophilic substitution (SNAr). Hydrogenation and other reduction methods in aromatic systems (Birch reduction). Diazonium salts (Sandmeyer reactions). Formation and reactivity of benzyne. Introduction to cross-coupling functionalized benzenes with a focus on synthetic applications.

Formation & Reactivity of Rings and Stereoselectivity (Spring semester)

Aromatic Heterocyclic Synthesis: Retrosynthetic analysis and synthesis of aromatic heterocyclic systems – pyridine, pyrrole, furan, oxazole, thiazole, imidazole and some of their benzo-fused analogues. Emphasising links with carbonyl chemistry. This will also include examples of non-aromatic heterocycle synthesis using the same mechanisms.

Aromatic Heterocycle Reactivity: Electrophilic substitution in heteroaromatic systems, including Vilsmeier-Haack and Pictet-Spengler reactions. Nucleophilic substitution of halogenated heteroaromatic systems. Emphasizing difference in basicity and reactivity of pyridines, pyrrole, indoles and imidazoles.

Ring-forming reactions: Shapes of cycloalkanes, focusing on medium sized rings, and the role of conformational and orbital effects in ring-forming reactions. Diels-Alder reaction. 1,3-dipolar cycloaddition with a few examples of non-aromatic heterocycle synthesis. Baldwin’s rules for ring closure.

Molecular Origins of Stereoselectivity: Introduction of fundamental criteria for stereoselective reactions. Energy profiles for reactions that can proceed via diastereomeric transition states. Substrate-controlled stereoselective reactions: Reduction of cyclohexanones, epoxidation/cyclopropanation of cyclic allylic alcohols. Cram/Felkin-Anh model for stereoselective addition to carbonyls. Zimmerman-Traxler transition states for diastereoselective aldol reactions (relating to enolate geometry).


CH5206: Communicating Chemistry: Key skills for chemists

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5206
External Subject Code 100417
Number of Credits 10
Level L5
Language of Delivery English
Module Leader PROFESSOR Philip Davies
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module builds on the knowledge, understanding and skills acquired by successful completion of the Year 1 modules CH5108 and CH5110. Students will have opportunities to enhance their employability, by increasing their expertise in a variety of areas, such as: data retrieval, analysis and presentation; team working; information technology, and communication. 

On completion of the module a student should be able to

  1. Locate available sources for retrieval of scientific information, and utilise a variety of methods for its extraction and presentation
  2. Effectively explain aspects of chemistry to both expert and non-expert audiences (for instance, in an employment interview).
  3. Present scientific information in a variety formats to audiences with a range of scientific literacy

How the module will be delivered

11 x 2-hour lecture/workshops. These will be a mixture of lecture type presentations and workshop events. 

Skills that will be practised and developed

Intellectual skills

  • Ability to analyse a topic in order to prepare for an oral, written, or visual presentation;
  • Use of critical analysis to choose and present material of an appropriate level for a given audience.

Chemistry specific skills

  • Use of chemistry specific drawing and visualisation software to present diagrammatic data
  • Use of chemistry specific databases to retrieve chemical information

Transferable skills

  • Search electronic sources for technical information;
  • Prepare and present an impactful and informative presentation;
  • Work with a small team to prepare and present a poster;
  • Write an extended essay on a given topic;
  • Manage time efficiently and work in groups to accomplish tasks

How the module will be assessed

The module is summatively assessed via three tasks, a group poster, a written presentation, and a non-technical oral presentation. All assessments will address all learning outcomes, though at different levels.

The poster and talk will involve an element of peer assessment. There will also be a series of tasks during the module which will be used to provide formative feedback.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

If a student fails this Module, they will be able to submit a single synoptic written assessment during the resit exam period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 30 Written assessment N/A
Presentation 40 Oral Presentation N/A
Presentation 30 Group poster presentation N/A

Syllabus content

Data-base searching e.g. Scopus, Web of Knowledge, Sci-finder.

Chemistry resources on the Internet.

Use of a reference manager program.

Use of chemical drawing software.

Correct referencing and acknowledgement; avoidance of plagiarism.

Using critical analysis to choose appropriate topics for presentations (visual, written and oral).

Translation of complex scientific information and communicating it effectively, taking into account the audience and context.

Verbal and visual presentation skills, to be used in a group poster and a short talk.

Written presentation skills, including the identification and communication of key messages.

Evaluation of the effectiveness of the communication of science in different contexts (eg. print, video media, posters).

Career reflection, management and interview skills (to be taught with assistance from Careers Service).


CH5207: Introduction to the chemistry of life

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5207
External Subject Code 100417
Number of Credits 10
Level L5
Language of Delivery English
Module Leader Professor Marc Pera Titus
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module introduces the principles of the organic chemistry of life with illustrations from carbohydrate metabolism, amino acid and peptide chemistry. The structure, physical properties and reactivity of biological molecules will be rationalised in terms of electronic structure and movement of electrons.

On completion of the module a student should be able to

  1. Demonstrate awareness of biologically relevant carbohydrate and amino acid structure and reactivity.
  2. Outline the roles of primary metabolism and metabolites in living organisms. 
  3. Propose cofactors, intermediates and mechanisms for primary metabolic reactions. 
  4. Predict outcomes for biochemical reactions based on an understanding of organic chemistry.
  5. Search for, retrieve and evaluate information from a variety of sources (literature, electronic databases).
  6. Apply knowledge and understanding from one context (organic chemistry) in another (biological chemistry).

How the module will be delivered

Content will be delivered primarily using lectures (17 h across one semester; learning outcomes 1–3). Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills (learning outcomes 3–6). The workshops will provide the opportunity to develop skills in predicting bio-organic reaction mechanisms, information search and retrieval.

Skills that will be practised and developed

Intellectual Skills

  • You will apply your knowledge to suggest biochemically relevant reactivity of previously unseen molecules using the principles of organic chemistry;

 

Chemistry-Specific Skills

  • You will learn to rationalise reaction mechanisms of biological molecules using the curly arrow formalism of organic chemistry.
  • You will predict when a cofactor will be required for a biochemical transformation;

 

Transferable Skills

  • You will learn to report your solutions to problems in writing.
  • You will learn to use electronic and printed resources to search for and retrieve relevant information;

How the module will be assessed

Formative assessment: The first two workshops will be assessed formatively, and feedback provided either orally or in written form. This will give students an opportunity to consolidate the factual module content and to practice applying this to solving problems.

 

Summative assessment: An examination will assess the knowledge of the students and their ability to rationalise metabolic reactions. Information searching and retrieval skills will be assessed through a workshop exercise. Both assessments will address all learning outcomes, with the workshop being used to provide feedback on progress.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 80 Introduction to the chemistry of life exam 1
Written Assessment 20 Workshop N/A

Syllabus content

Structure and stereochemistry of alpha amino acids and the side chains of the proteinogenic amino acids.

Side chain functional groups, polarity, pKa and charge at pH 7.

Ability of side chains to engage interactions (hydrogen bonding, hydrophobic interactions, ionic bonding).

Condensation of amino acids to dipeptides and poly-peptides and proteins, and (briefly) the biological significance of these molecules.

 

Structure of aldose and ketose sugars.

Hemiacetals - pyranose and furanose forms of sugars, alpha and beta stereochemistry.

Structure and hydrolysis of glycosides, with examples of maltose, cellobiose, sucrose.

Representation of carbohydrates as Fischer and Haworth projections.

 

Glycolysis, with an emphasis on phosphorylation, aldolase retro-aldol, triose phosphate isomerase, phosphohexose isomerase mechanisms.

Structures of phosphate anhydrides (ATP) and esters. Phosphorylation and hydrolysis reactions, thermodynamics and kinetics.

Synthesis of acetyl-CoA by the pyruvate dehydrogenase complex and the role of thiamine pyrophosphate (TPP).

Role of NAD+/NADH in redox reactions.

The citric acid cycle – the intermediates and the chemical relationships between them.

Outline of the electron-transport chain, chemiosmotic theory and ATP synthesis.

Role of thiamine pyrophosphate and pyridoxal phosphate (PLP) in amino acid biosynthesis.


CH5208: Applications of Molecular Spectroscopy

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5208
External Subject Code 100417
Number of Credits 10
Level L5
Language of Delivery English
Module Leader Professor Simon Pope
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module develops the use, application and interpretation of molecular spectroscopies. The application of these techniques to deduce the molecular structures of a wide variety of organic and inorganic compounds will be described. Primary focus will be on the application of UV-visible absorption and nuclear magnetic resonance (NMR) spectroscopies. This module will provide some of the theoretical framework which will be utilised in the practical module CH5210.

On completion of the module a student should be able to

 

  1. Understand the underlying physical principles behind modern spectroscopic techniques;
  2. Describe qualitatively and quantitatively the information provided by 1D and 2D NMR, and UV-vis spectroscopies;
  3. Relate the appearance of UV-vis, 1D and 2D NMR spectra to the relevant structures and physical properties of  molecular species;
  4. From an appreciation of molecular form and structure predict the appearance of UV-vis and NMR spectra for a wide variety of organic and inorganic molecules;
  5. Analyse and interpret spectroscopic data to deduce detailed information about the molecular structure and physical properties of inorganic and organic compounds;

How the module will be delivered

22 x 1 h lectures, 8 x 1 h workshops. 

 

Lectures will be used for delivery of content (Learning outcomes 1–4). Workshops will be used to build skills (Learning outcomes 4–5).

Skills that will be practised and developed

Intellectual Skills

  • Apply rational observation to experimental data
  • Extrapolate from examples given in lectures to related but unseen examples

 

Chemistry-Specific Skills

  • use UV/vis spectroscopy to establish electronic structure
  • use NMR spectroscopy to identify bonding and connectivity within molecules
  • use multi-nuclear and multi-dimensional NMR to derive determine molecular behaviour and dynamics

 

Transferrable Skills

  • Use data analysis to solve unseen problems.

How the module will be assessed

Workshops throughout the module (weeks 2,4,6,9,11) will provide formative feedback, allowing students the chance to develop their skills and assess their competence. A single summative workshop in week 8 will provide 20% of the credit, and allow students the chance to assess their progress and calibrate their performance. A final exam at the end of the module provides the bulk (80%) of the summative assessment.

 

Formative workshops will train students in problem solving associated with the syllabus, and incorporate material being taught at the time.

 

The January exam will address all the learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

If a student fails this module, they will have the opportunity to sit a synoptic examination during the resit period, counting for 100% of the module.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Workshop N/A
Exam - Autumn Semester 80 Molecular Spectroscopy 2

Syllabus content

 

Applied NMR Spectroscopy

Revision of key concepts (coupling, resonant frequencies);

1D NMR spectra , I = ½ (including 1H, 13C, 19F, 31P, 103Rh, 29Si);

Decoupled spectra;

DEPT;

Satellites (i.e. non-100% abundant nuclei);

Chemical vs magnetic inequivalence in inorganic and organic systems;

Magnitude of coupling constants;

Fluxionality (Berry mechanism, coalescence temperature);

Prediction and analysis of NMR spectra for given molecular compounds;

The Karplus relationship;

Second order coupling;

The Nuclear Overhauser Effect;

Exchange reactions and peak shape;

Monitoring reactions;

Applications of 2D NMR (COSY, HMQC/HSQC, NOESY/ROESY);

NMR spectra of quadrupolar nuclei (including 7Li, 10/11B, 14N, 27Al, 55Mn, 73Ge);

 

Applied UV-vis Spectroscopy

 

Selection rules and revision of Beer Lambert law;

Spectrometer basics; sample types

Appearance of bands; Franck-Condon; from potential diagrams to spectra (vibronic structure)

Types of transition (π-π*, n-π*, CT; d-d, f-f, MLCT, LMCT)

Relationship of electronic transitions to molecular structures of aromatic molecules;

Influence of conjugation and substituents on absorption properties;

Charge transfer species in organics and metal complexes;

Solvent dependence (positive and negative solvatochromism) of CT transitions;

Charge transfer complexes in donor acceptor mixtures;

Modifications of absorption spectra and difference spectrophotometry using oxidation states of flavins (or similar) as example;

 

 


CH5210: Further Chemistry Laboratories

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5210
External Subject Code 100417
Number of Credits 30
Level L5
Language of Delivery English
Module Leader Dr Mark Elliott
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

Laboratory chemistry is central to a thorough appreciation for the subject as a whole. This module delivers practical and interpretation skills spanning the whole range of chemistry. Experiments covering the areas of organic, biological, inorganic, physical, analytical chemistry and spectroscopy will be carried out. The experimental outputs (samples, datasets, spectra) will be interpreted and analysed. Experimental results will be linked with the appropriate theory and mechanism to deliver a coherent and holistic view of the subject.

 

There will be an emphasis on safety and correct working practice.

On completion of the module a student should be able to

  1. Plan and perform experimental work using a range of laboratory equipment and chemicals, in a safe manner.
  2. Present the results and conclusions from experimental work in a structured and rigorous manner, with critical interpretation of data in the context of relevant theory.
  3. Propose hypotheses, plan a laboratory experiment including suitable controls and interpret the outcomes.

How the module will be delivered

Prior to each laboratory session, students will be required to engage with online resources to fully prepare them to undertake the practical work and to demonstrate an appreciation of safety (learning outcome 1).

 

Students will carry out a structured series of 24 experiments, with students split into groups working closely with an experienced demonstrator who will be responsible for the supervision and assessment/feedback on the experiment (learning outcomes 1–3).

 

The 24 laboratory sessions will be interspersed with twelve feedback sessions. Additional exercises will be provided online to allow students to develop and practice key skills related to practical work (learning outcomes 1–3).

Skills that will be practised and developed

Intellectual Skills

  • You will learn to select and apply techniques and experimental designs that are used across the breadth of chemistry.

 

Chemistry-Specific Skills

  • You will carry out experimental work in synthetic chemistry, preparing chemicals which are then purified using common procedures.
  • You will assess the structure, purity and physico-chemical properties of compounds using a range of analytical and spectroscopic methods.

 

Transferable Skills

  • You will prepare rigorous reports that describe the conduct, findings and conclusions of experimental work.
  • You will accurately record measurements and observations from experiments.
  • You will use appropriate software (including specific chemical drawing and analysis software) to produce reports of a high standard.

How the module will be assessed

Summative assessment will be undertaken (learning outcomes 1,3), and formative feedback delivered by laboratory demonstrators. For each experiment, you will be required to submit data (samples, instrumental data) for immediate evaluation/feedback, with the quality of data contributing to the ‘Practical Work’ summative assessment component.

 

At two points in the module, you will submit an extended experimental write-up, as part of a portfolio of assessment, covering one synthetic chemistry and one instrumental chemistry experiment. Experiments will be written up in a style designed to develop professional standards of reporting. Each of these portfolios will be summatively assessed, with feedback on the first portfolio able to be used to improve the second portfolio. All learning outcomes will be covered, with a focus on learning outcome 2.

 

Students are required to pass each individual component of this module. All assessments will contribute to the delivery of all learning outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who do not pass the ‘Practical Work’ component of this module will be required to resit as an internal student during the next academic session.

 

Students who do not pass one or more of the ‘Portfolio’ components will be provided with a resit opportunity over the summer following the academic session.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 40 Lab write ups N/A
Practical Skills Assessment 60 Lab work N/A

Syllabus content

All aspects are mandatory.

 

Application of synthetic chemistry techniques to the preparation, purification and characterization of a range of organic and inorganic compounds (e.g., organometallic compounds, coordination compounds).

 

Experimental determination of thermodynamic and kinetic parameters of reactions, colloidal and surface processes (spectrophotometric and potentiometric methods). Presentation of data and application of theory to determine parameters.

 

Application of spectroscopic data (UV, IR, NMR) for assigning structure and stereochemistry.


CH9998: Placement Year Abroad

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH9998
External Subject Code F100
Number of Credits 120
Level L5
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

BSc students on placement overseas are enrolled on this module. It consists of a substantial project on a chemical sciences topic conducted at an overseas placement provider. Students will submit a written report and video that discusses their placement experience. These will be supplemented by a placement review which provides a reflective account of skills development over the course of the placement. Satisfactory performance is required for the award of the degree, and the mark awarded contributes 10% to the overall degree classification. 

On completion of the module a student should be able to

Knowing 

  • Subject knowledge of a specialised area relating to the project being undertaken; 

 

Acting  

  • Carry out an extended project in the chemical sciences; 
  • Search for, retrieve, create and record information on which to base a written report; 

 

Being  

  • Safe, professional and effective conduct at an overseas placement provider;  
  • Appreciate and observe cultural and working practices at an overseas placement provider.   

How the module will be delivered

Students undertake a placement in a partner institution overseas, of 9 - 12 months' duration. It consists primarily of project work supervised by a staff member at the placement provider with support provided by a mentor (usually the student’s personal tutor) and the School placement coordinator at Cardiff University. The project is presented in a written report and video, with a review describing the experience of working overseas and the skills developed over the course of the placement. 

Skills that will be practised and developed

Intellectual skills 

  • planning, executing and reporting on a complex activity; 

Technical skills  

  • students will develop skills related to implementing their project which may include laboratory work, simulations, information technology and data processing; 

Transferable skills  

  • organisation and time management;  
  • adapting to a different culture; 
  • interacting with people and working in a team overseas; 
  • communication through oral and written reports. 

How the module will be assessed

through a review meeting with their supervisor which will be summarised through a proforma. The proforma will also be communicated by the supervisor to the Overseas Placement Coordinator who may relay information to the student’s mentor (personal tutor) in cases where the student may require additional support from Cardiff University. 

 

Summative assessment:The module is assessed by a written report and short (10 min) video presentation in which the student discusses the background to their project, their own role and findings. The report will be accompanied by a written placement review which is a reflective commentary that should demonstrate skills development and an appreciation of the culture and working practices at the overseas placement provider and how these differ from the UK. 
 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

 

There is no opportunity to repeat the placement year.  and Students who fail the module will be required to transfer to the BSc Chemistry programme. 

Assessment Breakdown

Type % Title Duration(hrs)
Report 30 Placement Year Abroad- Placement Review N/A
Report 50 Placement Year Abroad- Written Report N/A
Presentation 20 Video presentation N/A

Syllabus content

There is no fixed syllabus for this module. The main feature will be a substantial project on a topic determined by the placement provider. Individual training requirements concerning technical aspects of the placement will be determined by the placement provider. 


CH9999: Industrial Training

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH9999
External Subject Code F100
Number of Credits 120
Level L5
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Double Semester
Academic Year 2021/2

Assessment Breakdown

Type % Title Duration(hrs)
Report 30 Industrial Training- Placement Review N/A
Presentation 20 Industrial Training-Video Presentation N/A
Report 50 Written Report N/A

CH2301: Training in Research Methods

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2301
External Subject Code 100417
Number of Credits 20
Level L6
Language of Delivery English
Module Leader Dr Caterina Bezzu
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This is a module of practical work, designed to familiarise learners with advanced research techniques used for experiments of a synthetic and/or instrumental nature, and with professional applications of information technology.

The module will also include exercises designed to develop skills in entrepreneurship, critical analysis, problem-solving, oral and written communication, and to enhance students’ employability.

On completion of the module a student should be able to

  1. use equipment appropriate to the experiments in a safe and correct way;
  2. obtain and act upon safety and hazard information for chemicals and chemical procedures;
  3. recognise the relationship between spectroscopic properties (NMR and UV/vis) and molecular structure and symmetry.
  4. summarise, explain and critically discuss the results by explaining the chemical principle behind each experiment;
  5. write a concise report on all results obtained.

How the module will be delivered

132 h (44 x 3 h) laboratory classes, plus 11 h of seminars / workshops

Skills that will be practised and developed

Intellectual skills

a) draw conclusions about reaction mechanisms from the combination of experimental and spectroscopic data;

b) relate the experimental data to the underlying theory;

c) analyse problems and identify the critical decisions needed in designing approaches to solutions.

Chemistry-specific skills

a) prepare, isolate and purify organic and inorganic compounds using standard procedures;

b) manipulate air-sensitive compounds under an inert atmosphere;

c) prepare and isolate aqueous coordination compounds;

d) obtain and interpret IR and UV/vis spectra of organic and transition-metal compounds;

e) interpret NMR spectra of organic compounds and hence assess critically the outcome of a reaction;

f) assess the risks associated with the use of chemicals and apparatus;

g) record experimental data in an organised manner and present a written report and oral discussion clearly and concisely;

h) determine the most appropriate format for presentation of experimental data;

i) show scientific judgement and ability to select appropriate experiments to tackle a problem.

Transferable skills

a) write a concise and accurate report on a specified topic;

b) use appropriate software in calculation and modelling of structures and properties of substances;

c) analyse information critically and provide a critical report;

d) work more effectively in a team;

f) orally present solutions to problems, and argue cases for a particular outcome.

How the module will be assessed

This module will be assessed continuously on the basis of written reports, samples of compounds prepared, spectroscopic and analytical data, and performance in the laboratory.  There will also be contributions from an oral presentation, and assessment of the performance of small groups of students in the commercialisation exercise.

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Practical work cannot be repeated after the scheduled time for the module is over. Reassessment for the module will therefore involve completing the written assessments based, either on the student’s own data or on data supplied for the experiments.

Assessment Breakdown

Type % Title Duration(hrs)
Practical-Based Assessment 90 Laboratory work and written reports N/A
Written Assessment 10 Key skills exercises N/A

Syllabus content

Synthetic chemistry will include the preparation of a range of compounds on small and medium scale. Reactions will involve organic, organometallic and coordination compounds, manipulation of air-sensitive compounds, and characterisation and analysis using NMR, IR, UV and other techniques as appropriate.

Physical chemistry will include measuring fast kinetics using stopped flow methods, spectroscopy (rotation-vibration), surface analysis using data from x-ray photoelectron spectroscopy, scanning tunnelling microscopy and temperature programmed desorption and contact angle measurements.

Application of information technology in chemistry – molecular modelling.


CH2306: Application of Research Methods

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2306
External Subject Code 100417
Number of Credits 20
Level L6
Language of Delivery English
Module Leader PROFESSOR Philip Davies
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module of practical work develops and applies principles and techniques learnt in CH2301. New experimental techniques appropriate to synthetic and instrumental projects will be explored and the relationship between theory and experiment will be illustrated in a number of practically based problem-solving exercises. As part of the general skills theme this module also involves a group project in which students work in teams to address aspects of a particular chemical problem. The teams write technical reports on their work and present the data to the whole class in a group discussion. Finally, students write an individual paper in the RSC Chemical Communications format presenting the findings from the class experiment.

 

A further individual task is to create a video presentation explaining to a general audience a chemical based issue.

On completion of the module a student should be able to

  • Use equipment appropriate to the experiments in a safe and correct way;
  • Obtain and act upon safety and hazard information for chemicals.
  • Suggest an appropriate experimental strategy to investigate a problem
  • Work with a team to create a group report and presentation
  • Write a scientific paper based on a number of different data sets. 

     

How the module will be delivered

This practical module consists of short mini-research tasks covering the areas of both synthetic and instrumental chemistry. In the synthetic laboratory, students will typically undertake five or six practical tasks and for each one, submit a literature survey and a report on their own experimental results. For the instrumental section, the students will work in small teams to investigate a specific problem set for the class, using cutting edge equipment based in research laboratories. Each team reports their findings to the class in the form of a report and presentation. Students then, individually, write up the class findings as a scientific paper. A final part of the module involves the preparation of individual video explaining some aspect of chemistry. Help is provided by the School for preparing the videos if needed.

Skills that will be practised and developed

Intellectual skills

  1. Interpret experimental data and make deductions in the light of an existing model for a system;
  2. Put new experimental data into the context of what was already known;
  3. Assess the current state of knowledge of a system from a literature survey.

 

Chemistry-specific skills

  1. Assess the risks associated with the use of chemicals and apparatus;
  2. Record experimental data in an organised manner and present a written report and oral discussion clearly and concisely;
  3. Competently carry out appropriate experiments to tackle a problem.

 

Transferable skills

  1. Prepare a concise account of previous work on a topic from a survey of the literature;
  2. Write an article suitable for publication in a peer-reviewed journal based on data derived in the laboratory and a literature survey;
  3. Prepare a video-based presentation on a chemistry topic.

How the module will be assessed

This module will be assessed continuously on the basis of written reports, samples of compounds prepared, spectroscopic and analytical data, and performance in the laboratory. The group presentation, group report and individual papers also contribute to the overall mark.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

 

Practical work cannot be repeated after the scheduled time for the module is over. Reassessment for the module will therefore involve completing the written assessments based, either on the student’s own data or on data supplied for the experiments.

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 10 Video presentation N/A
Practical-Based Assessment 90 Laboratory Work and Written Reports N/A

Syllabus content

This practical module introduces some new skills in synthetic chemistry. It also involves applying knowledge from previous modules to interpret data from a number of advanced spectroscopic and microscopic methods.


CH2325: Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2325
External Subject Code 100417
Number of Credits 20
Level L6
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Spring Semester
Academic Year 2021/2

Assessment Breakdown

Type % Title Duration(hrs)

CH2325: Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2325
External Subject Code 100417
Number of Credits 20
Level L6
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module consists of a supervised research project. This may be in any area of practical or theoretical chemistry. The topics are allocated from a list to which all staff contribute, following student preference as far as possible. The project is completed by a written report which is followed by an oral examination.

On completion of the module a student should be able to

  1. plan and carry out an original investigation in a topic from any part of practical or theoretical chemistry;
  2. select source literature and place it within the context of the project, with critical assessment of preceding work;
  3. record all working notes in an appropriate manner, with reference to risk and hazard where applicable;
  4. plan and compose a detailed report in standard format on all aspects of the project;
  5. defend the report in oral examination.

How the module will be delivered

132 (44 x 3 h) timetabled hours of supervised independent investigation

Skills that will be practised and developed

On completion of the module the student will be able to defend a case orally following detailed study.

How the module will be assessed

The module will be assessed on the basis of a written report, an oral (viva voce) examination, and performance in the laboratory.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

This double module consists of a single supervised research project.  This may be in any area of practical or theoretical chemistry, and will usually, but not always, involve experimentation.  The topic is allocated by the supervisor, who is chosen following student preference as far as possible.  The project is completed by a written report which is followed by an oral examination.


CH3302: Advanced Organometallic and Coordination Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3302
External Subject Code 101389
Number of Credits 20
Level L6
Language of Delivery English
Module Leader Professor Christopher Morley
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

The first part of this module introduces students to the chemistry of the 2nd and 3rd row transition metals.  Advanced aspects of the electronic spectroscopy and magnetochemistry of transition metal compounds are then discussed  The second half of the module deals specifically with organotransition metal chemistry, covering structure and bonding, reaction mechanisms, and catalysis.

On completion of the module a student should be able to

  1. explain the lanthanide contraction, and its effect on the chemistry of the 2nd and 3rd row transition metals;
  2. describe and interpret trends in chemical behaviour across the transition series and down each periodic group;
  3. discuss the occurrence of metal-metal bonding in transition metal compounds;
  4. use simple bonding models to rationalise the structure and properties of di-, tri- and polynuclear systems;
  5. understand the Robin-Day classification of mixed valence species, and describe and rationalise the properties of examples of each class;
  6. calculate ligand field splitting (Δ) and Racah parameters for a variety of complexes from spectroscopic and/or magnetic data;
  7. calculate and/or justify the magnetic moment of a given transition metal complex;
  8. state the methods available to measure the magnetic properties of a compound and be aware of the advantages and disadvantages of each;
  9. relate d-configuration and geometry to the temperature-dependent behaviour of magnetic properties;
  10. recall the typical behaviour of non-dilute paramagnetic systems;
  11. predict the temperature-dependent behaviour of magnetic properties of a given complex, and predict the geometry from magnetic data;
  12. predict the interaction of paramagnetic centres in dimeric systems;
  13. describe how common classes of ligand bind to metals and effect electronic properties of metals in organometallic complexes;
  14. describe bonding schemes that exemplify π-bonding and σ-bonding between metals and ligands, and how different classes of ligands bond to metals;
  15. outline the fundamental reaction classes occurring in transition metal organometallic chemistry and relate these metal-mediated reaction steps to mechanism in catalytic processes;
  16. recognise substrate bonding in organometallic complexes and how metals activate substrate molecules;
  17. describe the influences upon reactivity of coordinated ligands as a result of bonding and electronic structure in organometallic compounds;
  18. describe the intrinsic differences between the bonding of transition metals to different classes of ligands relevant to organometallic systems (such as phosphine ligands, alkene ligands and carbon monoxide);
  19. describe the origins of the stabilisation of low oxidation state metal species bonded to π-acceptor ligands;
  20. recognise bonding/structure relationships in transition metal mediated reactions;
  21. explain how physical evidence can be used to support bonding theories;
  22. review and explain the appropriate synthetic methodologies used in order to form species with metal carbon bonds, and metal complexes relevant to the study of organometallic systems (e.g. metal phosphine complexes, metal carbonyls etc.).
  23. understand the fundamental organometallic reactions that underpin homogeneous catalysis;
  24. derive suitable catalytic cycles for major homogeneous processes;
  25. identify and understand the individual steps that make up any given catalytic cycle;
  26. appreciate the range of metals and ligands that can be employed in homogenous catalysis;
  27. understand the features of a ligand that are important for successful catalysis;
  28. understand metal-ligand complementarity;
  29. apply knowledge of the fundamental steps of homogeneous catalysis to the assessment of new reactions and/or catalysts;
  30. draw conclusions about reaction mechanisms from the combination of experimental and spectroscopic data.

How the module will be delivered

The module will be delivered in 44 1-hour lectures, 6 1-hour workshops and 4 1-hour tutorials.  There will also be a 2-hour revision session.

Skills that will be practised and developed

On completion of the module the student will be able to:

  1. apply knowledge to tackle problems of an unseen nature.
  2. appreciate the link between theoretical concepts and chemical problems;
  3. elucidate bonding and electronic structure in organometallic and coordination compounds and analyse how these influence reactivity.

How the module will be assessed

A written exam will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework will allow the student to demonstrate his/her ability to judge and critically review relevant information.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 15 Spring semester workshops N/A
Exam - Autumn Semester 70 ADVANCED ORGANOMETALLIC AND COORDINATION CHEMISTRY 3
Written Assessment 15 Autumn semester workshops N/A

Syllabus content

Autumn

2nd and 3rd row transition metal coordination chemistry

Lanthanide contraction: origin and consequences.

Systematic survey of heavy transition metal compounds.

Trends in reactivity and structure of halides, oxides/oxoanions; more detailed look at representative compounds.

Mixed-valence species.

Metal-metal bonding

Syntheses, structures and metal-metal bonding in transition metal dimers, trimers and larger clusters.

Detailed discussion of rhenium- and molybdenum-based systems.

Multiple metal-metal bonds.

Electronic properties of stacked platinum complexes (e.g. Magnus’s salt) and anisotropic conduction.

Magnetochemistry

Magnetic properties of lower symmetry complexes:TBP, trigonal and trigonal prismatic.

Organometallic examples.

Non-dilute systems.

Multimetallic systems.

Exchange mechanisms: for design or for rationalising systems.

Exchange integral: measuring for d9 systems.

Complexes with co-ordinated radicals:

Innocent and non-innocent ligands.

Examples considering magnetic, electrochemical and EPR properties.

Orbital contributions:

Nature of A and E term complexes and TIP;

Nature of T terms: Kotani plots and their derivation.

Elucidation of geometry utilising magnetic data.

Effect of paramagnetism on NMR; contact shift; shift reagents; Evans’ method.

 

Spring

Structure and bonding in organometallic chemistry

Description of bonding models for π-acceptor ligands, including CO, alkenes (Dewar Chatt Duncanson model) and tertiary phosphines.

Physical evidence and consequences of bonding, applications of infrared spectroscopy.

Other σ-bonding ligands, e.g. N2, NO and O2 ligands.

Metal carbonyl complexes, preparation, properties and structure.

Bonding and structure in metal alkene complexes including conjugated anionic and polyalkene ligands and influences upon reactivity.

Metal alkyl compounds (carbon π-bonded compounds).

Metal carbon multiply bonded systems, carbene (Fischer type) and alkylidene/alkylidyne (Schrock type) compounds.

Examination of bonding models for these systems and relationships with experimentally observed reactivity, significance in applications (e.g. alkene metathesis).

Formation and properties of transition metal compounds with metal carbon bonds.

Transition metal hydrides and dihydrogen complexes.

Spectroscopic techniques of study of organometallic compounds (e.g. NMR etc.).

Mechanistic organometallic chemistry

Classic reaction pathways of organometallic compounds, introduction to catalytic cycles

Oxidative additions, reductive eliminations, migratory insertions, hydrogen migrations.

Reactions of metal-alkene, metal-CO and metal-alkyl complexes relevant to homogeneous catalysis and a discussion of mechanisms (hydrogenation, carbonylation, polymerisation, metathesis, cross-coupling, asymmetric catalysis).


CH3304: Advanced Physical Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3304
External Subject Code 101050
Number of Credits 20
Level L6
Language of Delivery English
Module Leader Dr James Platts
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

The module describes the fundamental properties of common materials, in particular the solid state, polymeric materials and their underlying theoretical basis. Knowledge of the structure of the solid state will lay the basis for a discussion of band theory within a series of theoretical models. Finally, the fundamental concepts in quantum and statistical mechanics will be presented, starting from solution of the Schrödinger equation for model systems, quantum mechanical aspects of atomic and molecular electronic structure, with particular reference to the Pauli Principle and Variation theorem. Statistical mechanics will be based around the definition of partition functions, and will employ such definitions in discussion of thermodynamics and kinetics.

On completion of the module a student should be able to

  1. discuss the application of band structure to understand the electronic structure of solids;
  2. describe how the band structure is affected by the introduction of an interface;
  3. describe the basic ideas behind the periodic quantum chemistry approach to theoretical analysis of solid state structure;
  4. understand the application of Bloch functions to obtain wavefunctions for periodic systems;
  5. understand the concept of reciprocal space in describing wavefunctions and use of sampling to determine approximate band structures;
  6. understand how and why the electrical, magnetic and optical properties of a molecular solid depend crucially on the crystal structure of the solid.
  7. know the form of the Schrödinger equation for model systems, and requirements for acceptable solutions
  8. explain the Born-Oppenheimer approximation and its use in electronic structure calculations;
  9. appreciate how the Pauli principle is applied to quantum mechanical treatment of atoms and molecules;
  10. understand the use of the Variation theorem in finding approximate solutions to the Schrödinger equation;
  11. describe the essential features of the Hartree-Fock method for atoms and molecules;
  12. define electron correlation, appreciate its importance in chemical phenomena, and discuss methods for its calculation;
  13. discuss the difference between time and ensemble averages and the role of the ergodic hypothesis;
  14. give definitions of the partition function for translational, rotational and vibrational degrees of freedom;
  15. calculate thermodynamic quantities such as internal energy, entropy and heat capacity from partition functions;
  16. understand the role of potential energy surfaces and partition functions in determining rates of reaction;
  17. use transition state theory to predict reaction rates from relevant molecular properties;
  18. find exact solutions of the Schrödinger equation for model systems;
  19. use computational methods to construct approximate wavefunctions and energies for chemical phenomena;
  20. critically assess methods for calculation of molecular electronic structure for different classes of problem.

How the module will be delivered

The module will be delivered in 42 1-hour lectures, 8 1-hour workshops, and 4 1-hour tutorials.

Skills that will be practised and developed

On completion of the module a student will be able to:

  1. apply fundamental theory to explain structures, properties and behaviour of solid materials;
  2. critically assess the methods and algorithms used to simulate a range of chemical problems, and to extract the associated numerical and statistical data analysis;
  3. apply the concepts and tools of statistical thermodynamics to chemical problems.

How the module will be assessed

A written exam will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework will allow the student to demonstrate his/her ability to judge and critically review relevant information.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 15 Autumn semester workshops N/A
Written Assessment 15 Spring semester workshops N/A
Exam - Autumn Semester 70 ADVANCED PHYSICAL CHEMISTRY 3

Syllabus content

Band theory of solids

Band structure and its relationship to the electronic structure of solids

Band structure at interfaces

Periodic quantum chemistry approach for theoretical analysis of solid state structure

Bloch functions for wavefunctions for periodic systems

Reciprocal space and use of sampling to determine approximate band structures

 

Molecular Metals

Requirements for metallic conductivity

Band structure and rationalization of electrical conductivity in molecular solids

Examples of molecular metals

General considerations in the design of molecular metals

 

Molecular Superconductors

Fundamentals of superconductivity

BCS theory for Type I superconductors

Examples of molecular superconductors

Comparison with metallic and inorganic superconductors

 

Molecular Magnets

Fundamentals of magnetism

Intermolecular magnetic interactions

Examples of molecular magnets

 

Optical Properties of Molecular Solids

Fundamentals of linear optics

High refractive index materials

Applications of refraction and total internal reflection

Birefringent materials

Fundamentals of non-linear optics

Design and characterization of molecular non-linear optical materials

Examples of inorganic and molecular solids with applications in non-linear optics

 

Concepts in quantum mechanics

Review of basic concepts Hamiltonian, Schrödinger equation, operators and eigenvalues

Exact solutions for model problems: particle in 1D and 2D box, hydrogen atom

Approximate solutions for many-electron atoms: electron spin and the Pauli principle

Coulomb and exchange energies          

Variation theorem and calculation of approximate wavefunctions and energies

Angular momentum, atomic quantum numbers and their interpretation

Approximate solutions for molecules: Born-Oppenheimer approximation

LCAO approximation, Slater determinants and basis sets

Hartree-Fock and self-consistent field approach

MO diagrams

Electron correlation: definition of static and dynamic correlation; relevance to chemical phenomena

Post-HF (configuration interaction) and density functional theory (DFT) methods

 

Concepts in statistical mechanics

Review of basic concepts: probability, kinetic theory of gases; microstates; Boltzmann distribution

Definition of partition functions for translational, rotational and vibrational degrees of freedom

Thermodynamics from partition functions: internal energy, entropy and heat capacity

Systems composed of interacting objects (e.g. Ising model, diluted ideal gases)


CH3307: Advanced Spectroscopy and Diffraction

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3307
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Professor Kenneth Harris
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module explains how detailed information about structure, stereochemistry and the behaviour of chemical species in solution and in the solid state can be obtained by using luminescence spectroscopy, electron paramagnetic resonance (EPR) spectroscopy and diffraction techniques (specifically X-ray diffraction, neutron diffraction and electron diffraction, as well as electron microscopy).

On completion of the module a student should be able to

1.     describe the fundamental principles of luminescence spectroscopy, EPR spectroscopy, X-ray diffraction, neutron diffraction, electron diffraction and electron microscopy;

2.     describe the different types of electronically excited states associated with organic and inorganic molecules;

3.     describe and interpret the key physical parameters that characterize different excited states;

4.     describe the processes that contribute to non-radiative deactivation (quenching) of excited states, including energy transfer mechanisms;

5.     understand different classifications of luminescence such as bioluminescence, chemoluminescence and electroluminescence;

6.     apply knowledge of excited state molecules to various applications such as chemosensors and photodynamic therapy;

7.     describe the use of the spin Hamiltonian to interpret EPR spectra in solution and in the solid state;

8.     explain the major features of EPR spectra, and their correlations with structure;

9.     predict the appearance of EPR spectra of organic radicals and simple paramagnetic metal complexes;

10.   interpret isotropic and anisotropic EPR spectra, and assign structures;

11.   understand the fundamental processes involved in the interaction of X-rays, neutron beams and electron beams with solids;

12.   describe the fundamental similarities and differences between X-ray diffraction, neutron diffraction and electron diffraction;

13.   understand the types of information about solid state structures that can be obtained from X-ray diffraction, neutron diffraction and electron diffraction techniques;

14.   understand the basis of electron microscopy techniques;

15.   appreciate the specific areas of application of X-ray diffraction, neutron diffraction and electron diffraction techniques;

16.   formulate the optimum experimental strategy for exploring specific aspects of solid-state structure.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

22 Lectures(each lecture of one hour duration, with an approximately equal number of lectures for each of the three components of the module: Luminescence Spectroscopy, EPR Spectroscopy and Diffraction techniques).

 

3 Tutorials(each tutorial is a whole-class tutorial of one hour duration, with one tutorial allocated to each of the three components of the module: Luminescence Spectroscopy, EPR Spectroscopy and Diffraction Techniques). The tutorial sessions are non-assessed.

 

1 Assessed Workshop(the assessed workshop comprises a problem sheet for students to tackle at home, and to be submitted against a specified deadline which will be on a date after all the lectures and tutorials have been completed; the assessed workshop will include questions from all three components of the module: Luminescence Spectroscopy, EPR Spectroscopy and Diffraction Techniques).

Skills that will be practised and developed

Interpretation of EPR spectra for paramagnetic species in solution and in the solid state.

Formulating optimum experimental strategies (involving the use of one or more of the X-ray diffraction, neutron diffraction, electron diffraction or electron microscopy techniques) for exploring specific aspects of solid-state structure.

Ability to select appropriate techniques for determination of structure in solution or in the solid state for a range of chemical situations, and to assess the advantages/disadvantages for each particular purpose.

How the module will be assessed

A written examination (2 hours) will test the knowledge and understanding of students, as elaborated under the learning outcomes. Assessed coursework (as described above) will allow the students to demonstrate their ability to critically review relevant information and to tackle problems relevant to the techniques covered in the module.

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2 hours) in the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Workshops N/A
Exam - Spring Semester 80 ADVANCED SPECTROSCOPY AND DIFFRACTION 2

Syllabus content

The module is sub-divided into the following three components, which have essentially equal weight:

 

Luminescence Spectroscopy

Selection rules; quantized description; Jablonski diagrams.

Stokes shift; quantum yield; lifetimes.

Fluorescence; phosphorescence.

Types of chromophores; effect of structure on emission; donor-acceptor.

Energy transfer: Dexter versusFörster.

Quenching pathways: O2; photoinduced electron transfer.

Applications to coordination complexes: TM; lanthanides.

Chemosensors; imaging; LEDs; PDT.

Chemoluminescence; bioluminescence; electroluminescence.

 

EPR Spectroscopy

Basic principles of Electron Paramagnetic Resonance (EPR).

Origin and significance of the electron Zeeman and nuclear Zeeman effects.

Derivation of simple spin Hamiltonian for a two spin system (S= ½, I= ½).

Interaction of the electron with its environment – anisotropy and symmetry effects in EPR spectra.

Applications of EPR to characterize paramagnetic systems.

Analysis and interpretation of EPR spectra of organic radicals in solution, as well as main group radicals and transition metal ions in frozen solution.

Interpretation of spin Hamiltonian parameters gand A(hyperfine) values.

 

Diffraction Techniques

 

Fundamentals:

Properties of X-rays.

Properties of electron beams.

Properties of neutron beams.

Production of X-rays and other radiation (conventional sources and synchrotron radiation).

Fundamentals of diffraction by crystalline solids.

 

Applications, Scope and Limitations of Techniques:

X-Ray diffraction (XRD): applications of X-ray diffraction, single-crystal versuspowder X-ray diffraction, advantages of using synchrotron radiation, limitations of X-ray diffraction.

Neutron diffraction (ND): applications of neutron diffraction, neutron diffraction versusX-ray diffraction.

Electron diffraction and electron microscopy: electron diffraction (ED), transmission electron microscopy (TEM), scanning electron microscopy (SEM), low energy electron diffraction (LEED).


CH3308: Bioinorganic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3308
External Subject Code 101043
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Ian Fallis
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Many key processes in biology are enabled by metal ions such as calcium, iron, copper and zinc. In this module the biological functions of a wide range of elements are examined with a particular focus upon the functions of metal ions and their catalytic roles in biology. The module will correlate the fundamental coordination chemistry of metal ions to the wide range of redox, Lewis acidic and structural roles they play in biological structures. The roles of metal ions in selected important drugs will also be explored.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

  • Describe the range of functions of metal ions in biological systems.
  • Classify metalloenzymes by reaction type and illustrate with relevant examples.
  • Explain types and classes of metal ligand interactions in metalloenzymes.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Classify the types of metalloproteins and co-factors that incorporate transition metal and main group ions.
  • Understand from an evolutionary perspective the need for transition metal ions in biological systems.

Being (Performance in this area will enable students to achieve more than a basic pass):

 

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases).
  • Understand the mechanisms of metalloenzyme promoted chemical transformations.
  1. Understand and illustrate the mode of action of metal containing drugs.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 

Workshops (3 x 1 h, one formative, two summative) will be used to enhance and assess the basic knowledge from the lecture material.

 

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes.

Skills that will be practised and developed

  • Classification of complex bioinorganic systems;
  • Analysis and understanding of the mechanisms in bioinorganic chemical systems;
  • Correlation of fundamental chemical properties of the elements with their roles in biological systems.

How the module will be assessed

Formative and Summative Assessment: The three workshops take the form of multiple-choice tests to be taken in the class. Two will be assessed summatively, and feedback provided during the workshop. Tutorials will be used as reading periods to allow students to absorb course material and raise questions.

 

Summative assessment: A written exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. The coursework will allow students to demonstrate ability to use electronic and printed resources to locate and understand relevant information. Marks will reflect the extent to which students have met the module learning outcomes shown above.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 80 BIOINORGANIC CHEMISTRY 2
Written Assessment 20 Workshops N/A

Syllabus content

All elements are mandatory

 

•           Inorganic’ Elements in biology, summary and overview

•           Amino acids, peptides and nucleic acids as ligands

•           Coordination chemistry of biological molecules

•           Roles, choice, transport, and storage of metal ions

•           Metalloenzymes - classification

•           Entatic State Hypothesis

•           Synthetic Analogue Approach

•           Catalytic antibodies - ferrochelatase

•           Non-redox enzymes (hydrolases, phosphatases)

•           Dioxygen – generation, uptake transport and storage, Fe and Cu; heme catalysts

•           Electron transport

•           Fe/S & non-heme Fe and redox

•           Photosynthesis - Ca/Mn, Mg – light harvesting and water splitting, Plastocyanins, Azurins

•           Protective enzymes – SODs, catalase, peroxidase

•           Bioorganometallic Chemistry-B12, CO

•           Hydrolases, hydrogenases, nitrogenases, reductases

•           Structural roles of metals in biology

•           Biomineralisation


CH3310: Heterogeneous Catalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3310
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Professor Stuart Taylor
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module illustrates the wide range of heterogeneous catalysis and its relevance to industry and environmental matters, describes the mechanisms involved in catalysis at the molecular level, fundamental principles and illustrates the techniques available for the study of these processes.

The role of heterogeneous catalysts and their uses in environmental and chemical manufacturing applications will be described and discussed, processes will include oxidation reactions, vehicle exhaust treatment, control of NOx emissions from stationary sources  and acid catalysed reactions. Examples of different types of catalysts, such as supported metals, metal oxides and zeolites, will all be introduced for specific applications.

The typical properties and preparation of a heterogeneous catalyst will be presented, along with important features and catalyst characteristics. Performance of a catalyst will be evaluated and quantitative descriptors introduced, as will catalyst deactivation.

Mechanisms of heterogeneous catalysts will be considered, and the different models advanced to account for heterogeneously catalysed reactions will be introduced. These include Langmuir-Hinshelwood, Eley-Rideal and Mars van Krevelen models.

Details of how catalysts are used in different reactors will be presented, and the importance of these will be discussed. The different physical forms of the catalysts will also be considered in the context of different reactors.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of the application of heterogeneous catalysts for a range of modern processes and reactions.
  • Demonstrate understanding of structure, function and activity of heterogeneous catalysts.
  • Describe the fundamental principles and mechanisms of heterogeneous catalysts.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Evaluate experimental data from performance of heterogeneous catalysts and relate this to catalyst characteristics.
  • Propose mechanisms for heterogeneously catalysed transformations covering a wide range of chemistry.
  • Propose key catalyst characteristics to effectively catalyse a wide range of reactions.

Being (Performance in this area will enable students to achieve more than a basic pass):

  • Critically assess data relating to catalyst performance, communicating key concepts and characteristics, and suggest potential catalysts for unseen reactions.

How the module will be delivered

A blend of on-line learning activities with live online/face to face learning support.

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures may  include some worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of information and data.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas introduced in earlier modules, these will include kinetics, thermodynamics, solid state chemistry and surface chemistry. These fundamental concepts will be applied to understand heterogeneous catalysts and how they operate. Application of these fundamental principles will reinforce student’s skills in their application and understanding. Understanding the basic principles of heterogeneous catalysis will allow the student to start to select appropriate catalysts for specific target reactions, and appreciate how catalysts could be applied for vital industrial and environmental reactions.

An appreciation of the wide applications of catalysts on a global scale will be gained, and this is an important insight into the modern chemical and processing industries, providing students with a competitive advantage when interacting with industry.

The module develops a number of transferable skills, such as problem solving, numeracy, retrieval and analysis of information, all of which are important for enhancing employability.

How the module will be assessed

Formative assessment: Two of the three workshops will be assessed formatively, and feedback provided either orally or in written form.

Summative assessment: A written exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. The coursework will consist of 1 workshop. This will allow the student to demonstrate his/her ability to use electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a short written report. Marks will reflect the extent to which students have met the module learning outcomes shown above.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Heterogeneous Catalysis N/A
Exam - Spring Semester 80 Heterogeneous Catalysis 2

Syllabus content

The module will begin by covering the basics and applications of catalysis, effects of catalysts on reaction rates and product distribution, requirements for practical catalysts, and the design of catalysts with attention to active phases, supports and promoters.

Examples include catalysts for (i) water gas shift; (ii) refining processes; (iii) production and use of syngas, and catalytic routes to ammonia and methanol; (iv) atmospheric pollution control, with particular reference to the 3-way vehicle exhaust catalyst and selective catalytic reduction for stationary NOx emission control.

The types of reactors used to apply heterogeneous catalysts will be introduced and the important features will be discussed. Two classes will be covered, (i) gas/solid reactors, and (ii) gas/liquid/solid reactors, the physical forms of the catalysts employed in the different reactors will be explained. The role of the catalytic reactor in an overall chemical process will be presented.

Quantitative aspects of catalyst performance will be explained, covering gas hourly space velocity, conversion, product selectivity, rates of reaction and some kinetic parameters.

Some examples of different catalysts will be covered in case studies for a wide range of applications. Case studies will be the three-way catalytic converter for control of vehicle emissions and controlling NOX emissions from stationary sources. Different types of heterogeneous catalysts, like zeolites, supported metals and metal oxides will be covered. These examples will present a number of different catalytic mechanisms, and will include the types Langmuir-Hinshelwood, Eley-Rideal and Mars-van Krevelen. The relationships between experimental catalyst activity data and catalyst structure will be discussed in the context of catalyst mechanism.

Several techniques used to characterise heterogeneous catalysts will be introduced. These will include temperature-programmed methods to monitor adsorption, oxidation, reduction and desorption processes. Surface area and porosimetry by nitrogen physisorption and active metal surface area determination by chemisorption. The application of transmission and scanning electron microscopy to the characterisation of catalysts.

Essential Reading and Resource List 
M Bowker, The Basis and Applications of Heterogeneous Catalysis, Oxford Chemistry Primers, 1998, ISBN 0198559585

Background Reading and Resource List 
J. M. Thomas, W. J. Thomas, Principles and Practice of Heterogeneous Catalysis, ISBN: 978-3-527-29239-4


CH3315: Structure and Mechanism in Organic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3315
External Subject Code 100422
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module outlines 1) MO theory as applied to the analysis of organic reactions, including in pericyclic reactions, 2) the techniques and approaches of physical organic chemistry that are be used to determine mechanisms of organic, bioorganic and catalytic reactions as well as the properties of reaction intermediates, even when they may not be directly observable.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

 

  • classify pericyclic processes

  • apply molecular orbital theory in the analysis of organic reactivity

  • describe the underlying physical basis for, and applications of, physical organic chemistry

  • apply retrosynthetic analysis to problems featuring pericyclic processes.

  • propose reaction intermediate(s) and products for pericyclic reactions;

 

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • determine the outcome of pericyclic processes, including periselectivity, regioselectivity and stereoselectivity

  • propose a reasonable and falsifiable reaction mechanism for a reaction based on physical data and/or MO analysis.

  • evaluate whether a reaction mechanism is reasonable or not through an analysis in terms of frontier molecular orbital theory and through interpretation of kinetic and mechanistic data;

 

Being (Performance in this area will enable students to achieve more than a basic pass):

  • critically discuss techniques for acquiring kinetic data

  • retrieve and communicate data, findings and procedures from the literature

  • integrate previously acquired knowledge of reactivity patterns in organic chemistry with experimental and computational data to solve problems of organic reaction mechanisms

  • propose experiments and predict outcomes of experiments designed to falsify proposed reaction mechanisms

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module is delivered as 22 one-hour lectures in combination with three one-hour workshops. During the workshops, groups of students will prepare a presentation on a research paper reporting kinetic and/or mechanistic studies. The workshop mark will be for the presentation.

Skills that will be practised and developed

On completion of the module the student will be able to 1) discuss how reaction mechanisms become accepted theory through the continuous evaluation of kinetic and mechanistic data and how such mechanisms are falsifiable theories; 2) decide which experimental techniques are most appropriate for solving problems in organic reaction mechanisms; 3) understand how the techniques of physical organic chemistry can find application in solving problems in neighbouring disciplines, such as biological chemistry and catalysis; 4) statistically analyse numerical data; 5) defend a scientific proposal using data. 6) Deliver an oral presentation on a mechanistic study.

How the module will be assessed

Formative assessment: The development of a group presentation delivered during one of the workshops will be assessed formatively, and feedback provided orally during the workshop session. This will prepare you to tackle problem-solving exercises in the examination and to deliver scientific presentations.

Summative assessment: The coursework (workshop) will allow the student to demonstrate their ability to understand research reported in the literature and to critically review literature knowledge through the preparation of a presentation. Marks will reflect the extent to which students have met the module learning outcomes shown above. A written exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 80 Structure and Mechanism in Organic Chemistry 2
Written Assessment 20 Workshops N/A

Syllabus content

MO theory as applied to Non-Pericyclic Organic Reactions: The application of MO theory to various organic reactions; stereoelectronic effects.

 

MO theory as applied to Pericyclic Reactions: Cycloadditions (including Diels-Alder and dipolar cycloadditions); symmetry-allowed and symmetry-forbidden reactions, regioselectivity, stereoselectivity; sigmatropic rearrangements; 1,n hydride shifts, Cope and Claisen rearrangements; Electrocyclic reactions; Photochemical processes; Synthetic strategies involving pericyclic processes

 

Kinetics techniques in mechanistic studies: Experimental methods for the acquisition of kinetic data; Data analysis, curve fitting, statistics and error analysis; Simple rate laws; Analysis of kinetic data in terms of reaction mechanisms; Complex rate laws; Numerical integration techniques

           

Determination and Interpretation of Activation Parameters in mechanistic studies: Gibbs energies and standard states; ΔHø‡, ΔSø and ΔVø‡ and their interpretation

 

General & Specific Acid and Base Catalysis in mechanistic studies: pH rate profiles; Equations and data analysis; Mechanisms leading to general/specific acid/base catalysis

 

Linear Free Energy Relationships in mechanistic studies: Brønsted plots; Hammett plots

Use of isotopes in mechanistic studies: Isotopic Labelling; Cross-over Experiments; Primary kinetic isotope effects; Solvent isotope effects

Proposing reasonable reaction mechanisms: Application of the techniques above to proposing reasonable reaction mechanisms

From mechanism to engineering and back: Reaction scale up using kinetic and thermodynamic data; use of modern technology for kinetic, mechanistic and reaction optimisation studies; flow chemistry in kinetic studies; pH stat; feedback loops; automated reaction optimisation; AI in reaction optimisation.


CH3316: Homogeneous Catalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3316
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Paul Newman
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module will give an overview of homogeneous catalysis, and will contain material from organometallic chemistry (catalytic cycles of selected key catalytic reactions, relating the catalytic mechanisms to fundamental organometallic concepts), including industrially-relevant reactions.

On completion of the module a student should be able to

  • Construct catalytic cycles using fundamental organometallic reaction steps. 
  • Understand how d-block metals can be used to effect catalytic transformations. 
  • Understand how empirical data can be used to construct catalytic cycles or identify key steps in the cycles
  • Propose mechanistic details by interpreting experimental data. 
  • Explain chemo- regio- and stereo-selectivity in terms of a catalytic mechanism. 
  • Understand how knowledge of mechanism can lead to process optimisation.
  • Understand the importance of the support ligand(s) and how they can be designed for function.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

22 x 1 h Lectures, 3 x 1 h Workshops (2 formative, 1 summative) 

Skills that will be practised and developed

Interpretation of kinetic data to support catalytic mechanism. 

Appreciation of the importance of the support ligand(s) and their design.

Designing experiments to prove/disprove turnover limiting steps.

Use of spectroscopic data to support catalytic mechanism.

Designing ligands for improved or novel catalytic performance.

How the module will be assessed

A written exam (2 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshop) will allow the student to demonstrate his/her ability to critically review relevant information. 

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2 h) in the Resit Examination Period. 

 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Homogeneous Catalysis N/A
Exam - Spring Semester 80 Homogeneous Catalysis 2

Syllabus content

Reactions of metal-alkene, metal-CO and metal-alkyl complexes relevant to homogeneous catalysis and a discussion of mechanisms (hydrogenation, transfer hydrogenation, hydrogen-borrowing, Wilkinson’s substrate scope, Crabtree’s catalyst), carbonylation (hydroformylation, Monsanto, Eastman), metathesis, asymmetric catalysis). Use of kinetic and/or spectroscopic data for the deduction of catalytic cycles. Sustainability and catalyst design. Hard and soft Lewis acid catalysis. Co-operative catalysis.

Essential Reading and Resource List
There is no essential reading and resource list for this module. 

Background Reading and Resource List

"Organotransition Metal Chemistry: From Bonding to Catalysis" by Hartwig, University Science Books, 2010.


CH3317: Engineering Biosynthesis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3317
External Subject Code 100948
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr James Redman
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module concerns the engineering of biosynthetic pathways for synthesis of organic chemicals for use as pharmaceuticals, agrochemicals, flavours/fragrances and fuels. The strategies and challenges for production of organic chemicals through biosynthetic pathways will be described. The combination of synthetic chemistry with biosynthesis provides an avenue to novel metabolites and applications will be highlighted in polyketide, isoprenoid and alkaloid chemistry. 

On completion of the module a student should be able to

Knowing: 

  • Describe the enzymatic transformations of biosynthesis. 

  • Describe modern methods for engineering metabolic pathways. 

Acting:  

  • Identify the intermediates and reactions associated with biosynthesis of a given metabolite. 

  • Choose strategies to engineer enzymes and metabolic pathways to produce a compound of a given structure. 

Being: 

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments). 

  • Explain efforts to engineer metabolic pathways that have been reported in the literature. 

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative activities. This will address the learning outcomes under the ‘Knowing’ heading. Case studies from the literature and example problems will discussed to show students how they may demonstrate their achievement of the ‘Acting’ learning outcomes.  

Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the “Acting” Learning Outcomes. The workshops will provide the opportunity to develop skills in searching and interpreting the literature. 

Skills that will be practised and developed

 

Students will practice applying the concepts of synthetic organic chemistry to enzyme catalysed biosynthetic pathways. Students will develop skills in proposing appropriate starting materials and enzymes to synthesise a given target structure. 

 

Chemistry specific skills will include:  

  • Assignment of metabolites to a particular pathway, and proposal of plausible biosynthetic intermediates;  

  • Apply strategies for modifying a biosynthetic pathway to increase yields or produce novel products; 

  • Predicting the outcome of biosynthetic processing of an unnatural substrate;  

  • Choosing appropriate synthetic substrates for biosynthetic pathways to generate novel compounds.  

 

Transferable skills: 

  • Searching databases to find relevant chemical literature; 

  • Proposing solutions to problems based on incomplete information; 

  • Presenting chemical arguments in written form. 

How the module will be assessed

Formative assessment: The first two workshops will be assessed formatively, and feedback provided either orally or in written form. This will give students an opportunity to revise the factual module content (knowledge) and to practice applying this to solving problems.  

 

Summative assessment: A summatively assessed workshop in the form of a written report will allow the student to demonstrate his/her ability to use electronic and printed resources to locate relevant information in the literature to provide the context for solution of a problem in biosynthetic engineering. A written exam (2 h) will test the ability to demonstrate knowledge and understanding of the syllabus content, and to apply the techniques/concepts to unseen problems.  

 

Marks will reflect the extent to which students have met the module learning outcomes shown above. 

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2 h) during the Resit Examination Period.   

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Engineering Biosynthesis N/A
Exam - Spring Semester 80 Engineering Biosynthesis 2

Syllabus content

ationale for engineering pathways in primary and secondary metabolism. 

Strategies for modifying enzyme selectivity – rational design, screening, directed evolution approaches. 

Reconstituting metabolic pathways in new hosts (choice of host - considerations such as precursor availability, toxicity of intermediates, compartmentalisation, PTMs of pathway enzymes, accessory proteins). 

Case studies of engineering primary and secondary metabolite biosynthesis (examples will be drawn from fatty acids/alcohols, polyketides, terpenes, alkaloids and non-ribosomal peptides).  

Combining synthetic chemistry with biosynthesis - mutasynthesis. 

Combinatorial biosynthesis. 


CH3325: Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3325
External Subject Code 100417
Number of Credits 30
Level L6
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module consists of a supervised research project. This may be in any area of practical or theoretical chemistry, including educational and literature review projects. Supervisors are allocated following student preference as far as possible. Students prepare a written report and video presentation based on their results. These are marked by two examiners. 

On completion of the module a student should be able to

  1. plan and carry out an original investigation in a topic from any part of practical or theoretical chemistry; 
  2. select source literature and place it within the context of the project, with critical assessment of preceding work; 
  3. record all working notes in an appropriate manner, with reference to risk and hazard where applicable; 
  4. present the results in written and oral form; 
  5. plan and compose a detailed report in standard format on all aspects of the project. 

How the module will be delivered

132 (44 × 3 h) timetabled hours of supervised independent investigation. 

Skills that will be practised and developed

Intellectual skills 

  • analysis of an advanced topic, discussion and critical assessment of the significant issues; 
  • planning, and executing a complex activity; 

Chemistry-specific skills  

  • searching and selecting from the literature, discussing it critically in the context of the project undertaken; 
  • independently conducting an extended investigation based on a chemical topic; 
  • recording of all working notes in an appropriate manner, including reference to risk and hazard information, where applicable; 

Transferable skills  

  • analysis of a large body of information;  
  • organisation and preparation of reports; 
  • presentation of oral and written reports. 

How the module will be assessed

The module will be assessed on the basis of a video presentation, a written report, and engagement/performance during the project. 

 

The opportunity for reassessment: 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will be asked to submit a revised written report and video presentation prior to the start of the next session.  This will only happen in cases where the assessment by the supervisor is satisfactory, but extenuating circumstances have affected the preparation of the original report. 

Assessment Breakdown

Type % Title Duration(hrs)
Dissertation 50 Written Report N/A
Presentation 30 Video Presentation N/A
Practical-Based Assessment 20 Intellectual and/or Practical Contribution N/A

Syllabus content

This module consists of a supervised research project. This may be in any area of practical or theoretical chemistry, including educational and literature review projects. Supervisors are allocated following student preference as far as possible. Students prepare a written report and video presentation based on their results. These are marked by two examiners.   


CH4302: Advanced Organometallic and Coordination Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4302
External Subject Code 101389
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

 

This module will build upon concepts introduced at level 5 and develop them to address more advanced bonding schemes for metal-ligand and metal-metal interactions. Furthermore, qualitative and quantitative spectroscopic and magnetic properties of octahedral, tetrahedral and lower symmetry co-ordination complexes will be discussed, thus allowing a detailed analysis of the electronic state of the metal centre. 

The final part of the module deals specifically with organotransition metal chemistry, covering structure and bonding, reaction mechanisms, and catalysis. 

On completion of the module a student should be able to

 

Knowing

  • Describe the nature of orbital interactions in metal-ligand and metal-metal examples 
  • Be aware of spectroscopic and magnetic methods available to probe the nature and properties of metal containing complexes. 
  • Demonstrate an awareness of the potential applications of metal complexes. 
  • and predict properties resultant from the orbital overlap. 

Acting

  • Predict the physical properties resultant from the orbital overlap in varying complexes  
  • Interpret physical data and justify observations by predicting structure and/or by using models of orbital overlap 
  • Recognise bonding/structure relationships in transition metal-mediated reactions. 

Being

  • Apply knowledge to unseen ligand types and predict behaviour. 
  • Be aware of the underlying physical processes affecting spectroscopic observations.  
  • Relate measured quantities to structure for unseen molecules. Explain observed trends and predict behavior.  

How the module will be delivered

 

A blend of on-line learning activities with face to face small group learning support and feedback.

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes. 

Workshops (2 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data. 

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes. 

Skills that will be practised and developed

 

Chemistry-specific skills will be focused on developing student’s abilities to analyse the nature of the bonding with a transition metal complex. By assigning oxidation state and metal centre geometry, an appropriate MO diagrams may be produced. Students will develop an understanding of ligand nature and their interaction with the metal centre. Affects on the reactivity of the complex (redox or chemical bond formation) will be discussed. 

Metal-metal orbital interactions may  be discussed, allowing the further development of the students understanding of multiple bonding.  

Students will develop the necessary skills to identify the appropriate physical techniques to analyse and assess the bonding (and magnetic) interactions in transition metal complexes. 

Specifically, the student will have the required skills to be able to: 

  1. Analyse the structure of unseen organometallic complexes and predict their potential behavior with respect to redox reactions or the activation of small organic molecules. 
  2. Use crystal field theory and other symmetry derived arguments to derive MO diagrams for low symmetry complexes and M-M bonding. 
  3. Investigate and assign the geometry of novel co-ordination complexes; To quantify the ligand field splitting and racah B and so determine the nature of new ligands.  
  4. Investigate and assign the nature of magnetic interactions in magnetically non-dilute materials; To know how to measure J, understand its meaning and be able to rationalize the results. 

How the module will be assessed

 

Formative assessment: The first workshop will be assessed formatively, and feedback provided either orally or in written form. Tutorials will be marked via Learning Central, and additional oral feedback provided during the tutorial sessions. This will prepare the student in tackling problem-solving exercises in the examination. 

Summative assessment :A written exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems.  

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2h) during the Resit Examination Period.  

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 80 Advanced Organometallic and Coordination Chemistry 2
Written Assessment 20 Advanced Organometallic and Coordination Chemistry N/A

Syllabus content

 

The syllabus will draw from a range of topics, chosen to exemplify orbital interactions and resulting physical and chemical properties. These topics will allow the development of the student’s ability to utilise spectroscopic methods to investigate the nature of the materials. These topics may include: 

 

Structure and bonding in organometallic chemistry 

Description of bonding models for π-acceptor and π-donor ligands, including CO, alkenes (Dewar Chatt Duncanson model), NO+, RO-and NR2-; Physical evidence and consequences of bonding, applications of infrared spectroscopy. 

Other σ-bonding ligands, e.g. H-, and alkyl ligands. 

Metal carbonyl complexes, preparation, properties and structure. 

Bonding and structure in metal alkene complexes including conjugated anionic and polyalkene ligands and influences upon reactivity. 

Metal carbon multiply bonded systems, carbene (Fischer type) and alkylidene/alkylidyne (Schrock type) compounds. Examination of bonding models for these systems and relationships with experimentally observed reactivity. 

Transition metal hydrides and dihydrogen complexes. 

Spectroscopic techniques of study of organometallic compounds (e.g. NMR etc.). 

Mechanistic organometallic chemistry 

Classic reaction pathways of organometallic compounds, introduction to catalytic cycles 

Oxidative additions, reductive eliminations, migratory insertions, hydrogen migrations. 

Reactions of metal-alkene, metal-CO and metal-alkyl complexes relevant to homogeneous catalysis and a discussion of mechanisms (e.g. polymerisation, metathesis, cross-coupling, asymmetric catalysis). 

 

UV-vis Spectroscopy 

Assigning transitions and calculating Δ and racah B for d1-d9 HS and d6 LS. 

Line width and signal intensity in d-d transition.

 

Magnetochemistry 

Orbital contributions: 

Nature of A and E term complexes and TIP; 

Nature of T terms: Kotani plots and their derivation. 

Magnetic properties of lower symmetry complexes:TBP, trigonal and trigonal prismatic. 

Organometallic examples. 

Elucidation of geometry utilising magnetic data. 

Effect of paramagnetism on NMR; contact shift; shift reagents; Evans’ method. 

Non-dilute systems. 

Multimetallic systems. 

Exchange mechanisms: for design or for rationalising systems. 

Exchange integral: measuring for d9 systems. 

Complexes with co-ordinated radicals: 

Innocent and non-innocent ligands. 

Examples considering magnetic, electrochemical and EPR properties. 


CH4303: Advanced Synthetic Strategies

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4303
External Subject Code 100422
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Professor Thomas Wirth
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module shows: 1) how a target synthesis may be designed using retrosynthetic analysis; and 2) how modern reactions can be applied to the synthesis of target organic molecules.

On completion of the module a student should be able to

  • understand the use of transition metal catalysts in organic synthesis with emphasis on stereoselective transformations;
  • perform a retrosynthetic analysis and propose a forward synthesis for any given target molecule;
  • design synthetic routes for target molecules based on an understanding of chemical reactivity and knowledge of organic reactions as taught in modules CH4103 and CH4203;
  • design syntheses of target organic molecules, including the use of protective groups as required for compatibility of reactivity.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

22 x 1 h Lectures, 3 x 1 h Workshops, 2 x 1 h Tutorials

Skills that will be practised and developed

Advanced organic synthesis methods: The student will practice retrosynthetic analyses in a complex setting.

Development of the skill to include advances oxidation strategies (Epoxidations, dihydroxylations) in total syntheses and retrosyntheses.

Development of stereochemical thinking by practicing asymmetric oxidations.

How the module will be assessed

A written exam (2 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework (workshops) will allow the student to demonstrate his/her ability to critically review relevant information. Formative and summative workshops will be included.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Workshops N/A
Exam - Autumn Semester 80 Advanced Synthetic Strategies 2

Syllabus content

Retrosynthetic analysis

Introduction to disconnections and the logic of synthesis

C-X disconnections – halides, ethers, sulphides and amines and 1,2- & 1,3-difunctionalised compounds

C-C disconnections and synthesis using carbonyl group, including alkene synthesis, enolate alkylation selectivity

Synthesis of 1,3-, 1,4- and 1,5-dicarbonyl compounds

Use of protecting groups when chemoselectivity issues arise

Manipulation of double bonds, ring opening, ring expansion and ring formation techniques

 

Pericyclic reactions

Electrocyclic reactions, Cycloadditions, Sigmatropic rearrangements (Diels-Alder reaction, 1,3-dipolar cycloaddition, Claisen rearrangement etc.)

 

Palladium-catalysed coupling methods

Disconnection for the synthesis of polyunsaturated systems

Definitions of Heck, Suzuki-Miyaura, Kumada, Negishi and Sonogashira methods

Catalytic cycle summary and key differences within these

Perspective on utility, practicalities etc.

Selected applications in synthesis, with emphasis on the retrosynthetic features and stereoselective synthesis

Precursor synthesis where appropriate

 

Metathesis

Definition and emphasis on catalyst types for both ring closure (ene-ene, ene-yne and yne-yne) and cross metathesis; experimental methods; brief mention of utility in polymer synthesis and total synthesis

 

Modern oxidative transformations

Epoxidations (Sharpless Asymmetric Epoxidation, Jacobsen Epoxidation)

Dihydroxylation; AD-mix; related osmylation methods; synthetic utility (examples).


CH4304: Quantum and Statistical Mechanics of Molecules and Solids

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4304
External Subject Code 101050
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr James Platts
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module describes the fundamental concepts in quantum and statistical mechanical description of molecules and solids. Starting from solution of the Schrödinger equation for model systems, quantum mechanical methods for approximate description of molecular electronic structure, and their applications, will be discussed. Statistical mechanics will be based around the definition of partition functions, and will employ such definitions in discussion of thermodynamics and kinetics. Extension of quantum mechanics to the solid state will lay the basis for of band theory description of the electronic structure of metals, semi-conductors and insulators.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of methods for description of electronic structure of molecules and solids.
  • Describe means to relate molecular to macroscopic properties using the techniques of statistical mechanics.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Evaluate results of electronic structure calculations, critically assess their performance and extract chemically relevant properties.
  • Calculate thermodynamic and kinetic properties of molecular systems from knowledge of molecular properties.
  • Understand and predict key properties of materials based on a band structure description of their electronic structure.

Being (Performance in this area will enable students to achieve more than a basic pass):

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments/calculations).

How the module will be delivered

A blend of on-line learning activities with live learning support and feedback.

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 

Workshops (2 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data.

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from fundamental physical chemistry to understand how modern descriptions of the electronic structure of molecules and solids are constructed and applied to reach a unified picture of molecular properties. Students will develop a detailed understanding of how properties of molecules and materials are related to their electronic structure, and how these properties are related to observed macroscopic behaviour. The module will also involve a large element of problem solving using both numerical and algebraic techniques, based around real examples of theoretical methods.

How the module will be assessed

Formative assessment: Workshops will be assessed formatively, and feedback provided either orally or in written form. Tutorials will be marked via Learning Central, and additional oral feedback provided during the tutorial sessions. This will prepare students to tackle problem-solving exercises in the examination.

 

Summative assessment: A written exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. A single piece of coursework will allow students to demonstrate ability to solve problems and apply that knowledge to chemical problems. Marks will reflect the extent to which students have met the module learning outcomes shown above.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Quantum and Statistical Mechanics of Molecules and Solids N/A
Exam - Autumn Semester 80 Quantum and Statistical Mechanics of Molecules and Solids 2

Syllabus content

Quantum mechanics: Schrödinger equation, Born-Oppenheimer approximation; Exact solutions for model problems; electron spin and the Pauli principle; Coulomb and exchange energies; Variation theorem, approximate wavefunctions and energies; LCAO approximation, Slater determinants and basis sets; Hartree-Fock and self-consistent field approach; Electron correlation: Post-HF and density functional theory methods; potential energy surfaces and chemical properties.

 

Statistical mechanics: Review of basic concepts, probability, kinetic theory of gases, microstates, Boltzmann distribution; Definition of partition functions for translational, rotational and vibrational degrees of freedom Thermodynamics from partition functions: internal energy, entropy and heat capacity; role of partition functions in rate constants derived from transition state theory.

 

Band theory: Band structure and its relationship to the electronic structure of solids; Band structure at interfaces; Periodic quantum chemistry approach for theoretical analysis of solid-state structure; Bloch functions for wavefunctions for periodic systems; Reciprocal space and use of sampling to determine approximate band structures.


CH4305: Macromolecules of Life

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4305
External Subject Code 100948
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr James Redman
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module discusses the structure and chemistry of proteins, principles of protein function, enzyme kinetics and catalytic mechanism, the chemistry and function of transition metal-containing proteins, the structure and chemistry of DNA and RNA, transcription and translation, and post-translational modifications.

 

The module illustrates how fundamentals of chemical structure and reaction mechanisms can be applied to the detailed understanding of the functional properties of proteins and nucleic acids. Principles of enzyme catalysis and kinetics will be discussed, together with an overview of the roles played by metals in cellular chemistry, including transition metal-mediated oxidation and reduction processes. Modern methods for DNA synthesis, amplification and sequencing will be presented together with an overview of the chemistry of cellular DNA repair mechanisms. The final part of the module will discuss transcription, translation and the genetic code for protein synthesis, together with a brief overview of chemical modifications that can regulate the biochemical functions of proteins. Concepts for interference with biochemical pathways in medicinal chemistry will be presented throughout the module.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

 

  • Demonstrate awareness of the structure, function and reactivity of biological macromolecules.
  • Describe modern methods for the synthesis and analysis of biological macromolecules.

 

Acting (Performance in this area will enable students to achieve more than a basic pass):

 

  • Evaluate experimental data and relate this to the underlying biological processes.
  • Propose mechanisms for biochemical transformations involving macromolecules.
  • Design experimental strategies to synthesise, modify and analyse biological macromolecules.

 

Being (Performance in this area will enable students to achieve more than a basic pass):

 

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments).

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 

Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data.

 

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from functional group chemistry and mechanistic organic chemistry to understand how the structure of proteins and nucleic acids permit them to perform their biological function. Students will develop a detailed understanding of the molecular logic underpinning metabolic pathways and be able to rationalise and deduce mechanistic pathways based on fundamental principles. This will be demonstrated through the drawing of curly-arrow pushing mechanisms. In addition to this area of problem solving, students will also gain familiarity with modern computer-based methods for searching, retrieving protein and nucleic acid sequences from on-line databases, and predict the primary structure of a protein from its corresponding DNA sequence. They will also learn methods for visualizing protein structures. Other skills will include:

 

  1. Selecting appropriate physical techniques for investigating the primary, secondary and tertiary structures of proteins;
  2. Proposing a strategy for synthesizing DNA with a defined sequence;
  3. Critically comparing current methods for DNA sequencing so that the correct method can be employed for a given application;
  4. Proposing an experimental strategy for expressing a protein in Escherichia coli.

How the module will be assessed

Formative assessment: The first two workshops will be assessed formatively, and feedback provided either orally or in written form. Tutorials will be marked via Learning Central, and additional oral feedback provided during the tutorial sessions. This will prepare you to tackle problem-solving exercises in the examination.

 

Summative assessment: A written exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. The coursework (workshop) will allow the student to demonstrate his/her ability to use electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a written report. Marks will reflect the extent to which students have met the module learning outcomes shown above.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Macromolecules of Life N/A
Exam - Autumn Semester 80 Macromolecules of Life 2

Syllabus content

Overview of protein structure; Ramachandran plots and secondary structure; Tertiary and quaternary structure; Protein structure prediction; Introductory NMR and mass spectrometric characterization of proteins.

 

Principles of protein function; Myoglobin and hemoglobin.

 

Introduction to enzyme catalysis; Michaelis-Menten kinetics; Principles of enzyme catalysis, including the role of co-factors; Mechanisms of enzyme inhibition; Simple examples of enzyme-catalyzed transformations.

 

Structure and functional of transition metal-containing proteins; Review of biological oxidation and reduction reactions; Superoxide dismutase; Chemistry of transition metal-containing proteins in oxidative phosphorylation.

 

Structure, biophysical properties and chemistry of nucleotides (DNA and RNA); DNA synthesis, amplification and sequencing; DNA-based technologies.

 

Transcription and translation; mRNA and tRNA synthesis; The genetic code and the molecular basis of ribosomal protein synthesis.

 

Chemistry of post-translational protein modifications; Role of chemical modification in controlling protein function.


CH4309: Placement Experience

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4309
External Subject Code 100417
Number of Credits 80
Level L6
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module is taken by MChem students on placement abroad or in industry. The main feature will be a substantial project on a topic determined by the placement provider. Placements will be approved by the School placement coordinator.This will be carried out on a timescale appropriate for the particular placement. The main report will be supplemented by a short placement review, describing the particular environment of the placement.

On completion of the module a student should be able to

  • Show a detailed knowledge and understanding of the topic studied in the project.
  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments).
  • Demonstrate an ability to analyse and interpret experimental findings.
  • Describe and present the scientific findings of the project in a suitable form, such a project report and oral presentation. 

How the module will be delivered

Students take this module whilst undertaking a placement abroad or in industry.  It consists primarily of project work supervised by the placement provider.  The results are presented in a written report, and also in a seminar at Cardiff University.

Skills that will be practised and developed

Intellectual skills

  1. analysis of an advanced topic, discussion and critical assessment of the significant issues;
  2. planning, and executing a complex activity;

Chemistry-specific skills

  1. searching and selecting from the literature, discussing it critically in the context of the project undertaken;
  2. conducting an extended investigation of a chemical topic at the research forefront;
  3. recording of all working notes in an appropriate manner with reference to risk and hazard information where applicable;

Transferable skills

  1. analysis of a large body of information;
  2. organisation and preparation of reports;
  3. presentation of oral and written reports.

How the module will be assessed

The module is assessed on the basis of a written report (assessed independently by two members of staff in Cardiff), an oral presentation (assessed by a panel of Cardiff staff), and a written placement review. The host will provide a report on the student’s performance in transferable skills (management, communication, initiative, teamwork) using a proforma. The host report will be used to provide formative feedback, and will be available to staff marking the student’s written report.

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 25 Placement Experience N/A
Written Assessment 10 Placement Experience- Placement Review N/A
Report 65 Placement Experience N/A

Syllabus content

The placement experience will be undertaken in the industrial or university host laboratory approved by the placement scheme coordinator. The main feature will be a substantial project on a chemical sciences topic determined by the host.This will be carried out on a time scale appropriate for the particular placement, but is expected to take about 800 hours of student time, including all literature work, experimental research, preparation of presentation and written report. For academic placements, it is expected that all of the nominal 600 hours will be spent on the project in the research laboratory of the host. For the industrial placements, the aim is for a similar arrangement, but it is recognised that the nature of the host’s work may require this to be modified and directed work related to the host’s business may take up some of the time, though a substantial independent and original project must be included.

The main report will be supplemented by a short placement review, describing the particular environment of the placement - aspects of cultural differences in teaching and learning methods in host university, skills development during the placement, business aspects of the company for industrial placements.

Regular contact will be maintained throughout, primarily through the personal tutor, with involvement by the placement coordinator as necessary.


CH4311: Advanced Organometallic and Coordination Chemistry for Distance Learners

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4311
External Subject Code 101389
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module will build upon concepts introduced at level 5 and develop them to address more advanced bonding schemes for metal-ligand and metal-metal interactions. Furthermore, qualitative and quantitative spectroscopic and magnetic properties of octahedral, tetrahedral and lower symmetry co-ordination complexes will be discussed, thus allowing a detailed analysis of the electronic state of the metal centre.

The final part of the module deals specifically with organotransition metal chemistry, covering structure and bonding, reaction mechanisms, and catalysis.

On completion of the module a student should be able to

Knowing

  • Describe the nature of orbital interactions in metal-ligand and metal-metal examples 
  • Be aware of spectroscopic and magnetic methods available to probe the nature and properties of metal containing complexes. 
  • Demonstrate an awareness of the potential applications of metal complexes. 
  • and predict properties resultant from the orbital overlap. 

Acting

  • Predict the physical properties resultant from the orbital overlap in varying complexes  
  • Interpret physical data and justify observations by predicting structure and/or by using models of orbital overlap 
  • Recognise bonding/structure relationships in transition metal mediated reactions. 

Being

  • Apply knowledge to unseen ligand types and predict behaviour. 
  • Be aware of the underlying physical processes affecting spectroscopic observations.  
  • Relate measured quantities to structure for unseen molecules. Explain observed trends and predict behaviour. 

How the module will be delivered

Students will study this module remotely, whilst undertaking a placement abroad or in industry. They will be provided with learning resources, including electronic versions of lectures delivered in Cardiff, and required to complete regular assignments.

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes. 

Workshops (formative and summative) will be used to enhance and assess problem-solving skills related to proposing mechanisms, data retrieval and analysis. Submission of workshops and return of marks and feedback will be performed on-line.

Workshops will be used to enhance and assess problem-solving skills related to proposing mechanisms, and the retrieval and analysis of data. 


 

Skills that will be practised and developed

Chemistry-specific skills will be focused on developing student’s abilities to analyse the nature of the bonding with a transition metal complex. By assigning oxidation state and metal centre geometry, an appropriate MO diagrams may be produced. Students will develop an understanding of ligand nature and their interaction with the metal centre. Effects on reactivity of the complex (redox or chemical bond formation) will be discussed.  

Students will develop the necessary skills to identify the appropriate physical techniques to analyse and assess the bonding (and magnetic) interactions in transition metal complexes. 

Specifically, the student will have the required skills to be able to: 

  1. Analyse the structure of unseen organometallic complexes and predict their potential behavior with respect to redox reactions or the activation of small organic molecules. 
  2. Use crystal field theory and other symmetry derived arguments to derive MO diagrams for low symmetry complexes and M-M bonding. 
  3. Investigate and assign the geometry of novel co-ordination complexes; To quantify the ligand field splitting and racah B and so determine the nature of new ligands.  
  4. Investigate and assign the nature of magnetic interactions in magnetically non-dilute materials; To know how to measure J, understand its meaning and be able to rationalize the results. 
  5. Investigate and assign the nature of the electronic coupling in mixed valence complexes; To know how to interpret IVCT spectra and cyclic voltammetry data and to be able to contrast this to literature data. 

How the module will be assessed

Students will undertake a series of online assignments throughout the year, which will allow them to demonstrate their ability to judge and critically review relevant information.

Assessment Breakdown

Type

%

Title

Duration(hrs)

 

Written Assessment

100

Advanced Organometallic and Coordination Chemistry

N/A

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The syllabus will draw from a range of topics, chosen to exemplify orbital interactions and resulting physical and chemical properties. These topics will allow the development of the student’s ability to utilise spectroscopic methods to investigate the nature of the materials. These topics may include: 

Structure and bonding in organometallic chemistry 

Description of bonding models for π-acceptor ligands, including CO, alkenes (Dewar Chatt Duncanson model) and tertiary phosphines; Physical evidence and consequences of bonding, applications of infrared spectroscopy. 

Other σ-bonding ligands, e.g. N2, NO and O2 ligands. 

Metal carbonyl complexes, preparation, properties and structure. 

Bonding and structure in metal alkene complexes including conjugated anionic and polyalkene ligands and influences upon reactivity. 

Metal alkyl compounds (carbon π-bonded compounds). 

Metal carbon multiply bonded systems, carbene (Fischer type) and alkylidene/alkylidyne (Schrock type) compounds. 

Examination of bonding models for these systems and relationships with experimentally observed reactivity, significance in applications (e.g. alkene metathesis). 

Formation and properties of transition metal compounds with metal carbon bonds. 

Transition metal hydrides and dihydrogen complexes. 

Spectroscopic techniques of study of organometallic compounds (e.g. NMR etc.). 

Mechanistic organometallic chemistry 

Classic reaction pathways of organometallic compounds, introduction to catalytic cycles 

Oxidative additions, reductive eliminations, migratory insertions, hydrogen migrations. 

Reactions of metal-alkene, metal-CO and metal-alkyl complexes relevant to homogeneous catalysis and a discussion of mechanisms (hydrogenation, carbonylation, polymerisation, metathesis, cross-coupling, asymmetric catalysis). 

UV-vis Spectroscopy 

Assigning transitions and calculating Δ and racah B for d1-d9 HS and d6 LS. 

Line width and signal intensity in d-d transition. 

Magnetochemistry 

Orbital contributions: 

Nature of A and E term complexes and TIP; 

Nature of T terms: Kotani plots and their derivation. 

Magnetic properties of lower symmetry complexes:TBP, trigonal and trigonal prismatic. 

Organometallic examples. 

Elucidation of geometry utilising magnetic data. 

Effect of paramagnetism on NMR; contact shift; shift reagents; Evans’ method. 

Non-dilute systems. 

Multimetallic systems. 

Exchange mechanisms: for design or for rationalising systems. 

Exchange integral: measuring for d9 systems. 

Complexes with co-ordinated radicals: 

Innocent and non-innocent ligands. 

Examples considering magnetic, electrochemical and EPR properties. 


 


CH4313: Quantum and Statistical Mechanics of Molecules and Solids for Distance Learners

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4313
External Subject Code 101050
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr James Platts
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

The module describes the fundamental concepts in quantum and statistical mechanical description of molecules and solids. Starting from solution of the Schrödinger equation for model systems, quantum mechanical methods for approximate description of molecular electronic structure, and their applications, will be discussed. Statistical mechanics will be based around the definition of partition functions, and will employ such definitions in discussion of thermodynamics and kinetics. Extension of quantum mechanics to the solid state will lay the basis for of band theory description of the electronic structure of metals, semi-conductors and insulators.

On completion of the module a student should be able to

Knowing(these are things that all students will need to be able to do to pass the module):

 

  • Demonstrate awareness of methods for description of electronic structure of molecules and solids.
  • Describe means to relate molecular to macroscopic properties using the techniques of statistical mechanics.

 

Acting(Performance in this area will enable students to achieve more than a basic pass):

 

  • Evaluate results of electronic structure calculations, critically assess their performance and extract chemically relevant properties.
  • Calculate thermodynamic and kinetic properties of molecular systems from knowledge of molecular properties.
  • Understand and predict key properties of materials based on a band structure description of their electronic structure.

 

Being(Performance in this area will enable students to achieve more than a basic pass):

 

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments/calculations).

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hocformative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 

Workshops (3 x 1 h, two summative, one formative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from fundamental physical chemistry to understand how modern descriptions of the electronic structure of molecules and solids are constructed and applied to reach a unified picture of molecular properties. Students will develop a detailed understanding of how properties of molecules and materials are related to their electronic structure, and how these properties are related to observed macroscopic behaviour. The module will also involve a large element of problem solving using both numerical and algebraic techniques, based around real examples of theoretical methods,

How the module will be assessed

Formative assessment:One workshop will be assessed formatively, and feedback provided through Learning Central. This will prepare students to tackle problem-solving exercises in the examination.

Summative assessment:An online exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. Two summative workshops will allow students to demonstrate ability to use electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a written report. Marks will reflect the extent to which students have met the module learning outcomes shown above.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Quantum mechanics: Schrödinger equation, Born-Oppenheimer approximation; Exact solutions for model problems; electron spin and the Pauli principle; Coulomb and exchange energies; Variation theorem, approximate wavefunctions and energies; LCAO approximation, Slater determinants and basis sets; Hartree-Fock and self-consistent field approach; Electron correlation: Post-HF and density functional theory methods; potential energy surfaces and chemical properties.

 

Statistical mechanics: Review of basic concepts, probability, kinetic theory of gases, microstates, Boltzmann distribution; Definition of partition functions for translational, rotational and vibrational degrees of freedom Thermodynamics from partition functions: internal energy, entropy and heat capacity; role of partition functions in rate constants derived from transition state theory.

 

Band theory: Band structure and its relationship to the electronic structure of solids; Band structure at interfaces; Periodic quantum chemistry approach for theoretical analysis of solid state structure; Bloch functions for wavefunctions for periodic systems; Reciprocal space and use of sampling to determine approximate band structures.


CH4314: Macromolecules of Life for Distance Learners

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4314
External Subject Code 100948
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr James Redman
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module discusses the structure and chemistry of proteins, principles of protein function, enzyme kinetics and catalytic mechanism, the chemistry and function of transition metal-containing proteins, the structure and chemistry of DNA and RNA, transcription and translation, and post-translational modifications.

The module illustrates how fundamentals of chemical structure and reaction mechanisms can be applied to the detailed understanding of the functional properties of proteins and nucleic acids. Principles of enzyme catalysis and kinetics will be discussed, together with an overview of the roles played by metals in cellular chemistry, including transition metal-mediated oxidation and reduction processes. Modern methods for DNA synthesis, amplification and sequencing will be presented together with an overview of the chemistry of cellular DNA repair mechanisms. The final part of the module will discuss transcription, translation and the genetic code for protein synthesis, together with a brief overview of chemical modifications that can regulate the biochemical functions of proteins. Concepts for interference with biochemical pathways in medicinal chemistry will be presented throughout the module.

On completion of the module a student should be able to

Knowing(these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of the structure, function and reactivity of biological macromolecules.
  • Describe modern methods for the synthesis and analysis of biological macromolecules.

Acting(Performance in this area will enable students to achieve more than a basic pass):

  • Evaluate experimental data and relate this to the underlying biological processes.
  • Propose mechanisms for biochemical transformations involving macromolecules.
  • Design experimental strategies to synthesise, modify and analyse biological macromolecules.

Being(Performance in this area will enable students to achieve more than a basic pass):

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments).

How the module will be delivered

Content will be delivered primarily using on-line recorded lectures. In addition, lectures will include worked problems and informal ad hocformative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

Workshops (formative and summative) will be used to enhance and assess problem-solving skills related to proposing mechanisms, data retrieval and analysis. Submission of workshops and return of marks and feedback will be performed on-line.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from functional group chemistry and mechanistic organic chemistry to understand how the structure of proteins and nucleic acids permit them to perform their biological function. Students will develop a detailed understanding of the molecular logic underpinning metabolic pathways and be able to rationalise and deduce mechanistic pathways based on fundamental principles. This will be demonstrated through the drawing of curly-arrow pushing mechanisms. In addition to this area of problem solving, students will also gain familiarity with modern computer-based methods for searching, retrieving protein and nucleic acid sequences from on-line databases, and predict the primary structure of a protein from its corresponding DNA sequence. They will also learn methods for visualizing protein structures. Other skills will include:

  1. Selecting appropriate physical techniques for investigating the primary, secondary and tertiary structures of proteins;
  2. Proposing a strategy for synthesizing DNA with a defined sequence;
  3. Critically comparing current methods for DNA sequencing so that the correct method can be employed for a given application;
  4. Proposing an experimental strategy for expressing a protein in Escherichia coli.

How the module will be assessed

Formative assessment:At least one workshop will be assessed formatively, and feedback provided either orally or in written form.

Summative assessment:Coursework will allow students to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. Coursework will also test the ability to use electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a written report. Marks will reflect the extent to which students have met the module learning outcomes shown above.

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Students who are permitted by the Examining Board to be reassessed in this module will undertake further coursework for submission during the Resit examination period.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Overview of protein structure; Ramachandran plots and secondary structure; Tertiary and quaternary structure; Protein structure prediction; Introductory NMR and mass spectrometric characterization of proteins.

Principles of protein function; Myoglobin and hemoglobin.

Introduction to enzyme catalysis; Michaelis-Menten kinetics; Principles of enzyme catalysis, including the role of co-factors; Mechanisms of enzyme inhibition; Simple examples of enzyme-catalyzed transformations.

Structure and functional of transition metal-containing proteins; Review of biological oxidation and reduction reactions; Superoxide dismutase; Chemistry of transition metal-containing proteins in oxidative phosphorylation.

Structure, biophysical properties and chemistry of nucleotides (DNA and RNA); DNA synthesis, amplification and sequencing; DNA-based technologies.

Transcription and translation; mRNA and tRNA synthesis; The genetic code and the molecular basis of ribosomal protein synthesis.

Chemistry of post-translational protein modifications; Role of chemical modification in controlling protein function.


CH5312: Advanced Synthetic Strategies for Distance Learners

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH5312
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Professor Thomas Wirth
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module shows: 1) how a target synthesis may be designed using retrosynthetic analysis; and 2) how modern reactions can be applied to the synthesis of target organic molecules.

On completion of the module a student should be able to

  • understand the use of transition metal catalysts in organic synthesis with emphasis on stereoselective transformations;
  • perform a retrosynthetic analysis and propose a forward synthesis for any given target molecule;
  • design synthetic routes for target molecules based on an understanding of chemical reactivity and knowledge of organic reactions as taught in modules CH4103 and CH4203;
  • design syntheses of target organic molecules, including the use of protective groups as required for compatibility of reactivity.

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hocformative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

Workshops (3 x 1 h, two summative, one formative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data.

Skills that will be practised and developed

Advanced organic synthesis methods: The student will practice retrosynthetic analyses in a complex setting.

Development of the skill to include advances oxidation strategies (Epoxidations, dihydroxylations) in total syntheses and retrosyntheses.

Development of stereochemical thinking by practicing asymmetric oxidations.

How the module will be assessed

Formative assessment:One workshop will be assessed formatively, and feedback provided through Learning Central. This will prepare students to tackle problem-solving exercises in the examination.

Summative assessment:An online exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. Two summative workshops will allow students to demonstrate ability to use electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a written report. Marks will reflect the extent to which students have met the module learning outcomes shown above.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Retrosynthetic analysis

Introduction to disconnections and the logic of synthesis

C-X disconnections – halides, ethers, sulphides and amines and 1,2- & 1,3-difunctionalised compounds

C-C disconnections and synthesis using carbonyl group, including alkene synthesis, enolate alkylation selectivity

Synthesis of 1,3-, 1,4- and 1,5-dicarbonyl compounds

Use of protecting groups when chemoselectivity issues arise

Manipulation of double bonds, ring opening, ring expansion and ring formation techniques

 

Pericyclic reactions

Electrocyclic reactions, Cycloadditions, Sigmatropic rearrangements (Diels-Alder reaction, 1,3-dipolar cycloaddition, Claisen rearrangement etc.)

 

Palladium-catalysed coupling methods

Disconnection for the synthesis of polyunsaturated systems

Definitions of Heck, Suzuki-Miyaura, Kumada, Negishi and Sonogashira methods

Catalytic cycle summary and key differences within these

Perspective on utility, practicalities etc.

Selected applications in synthesis, with emphasis on the retrosynthetic features and stereoselective synthesis

Precursor synthesis where appropriate

Metathesis

Definition and emphasis on catalyst types for both ring closure (ene-ene, ene-yne and yne-yne) and cross metathesis; experimental methods; brief mention of utility in polymer synthesis and total synthesis

Modern oxidative transformations

Epoxidations (Sharpless Asymmetric Epoxidation, Jacobsen Epoxidation)

Dihydroxylation; AD-mix; related osmylation methods; synthetic utility (examples).


CH8302: Advanced Organometallic and Coordination chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8302
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Angelo Amoroso
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module will build upon concepts introduced at level 5 and develop them to address more advanced bonding schemes for metal-ligand and metal-metal interactions. Furthermore, qualitative and quantitative spectroscopic and magnetic properties of octahedral, tetrahedral and lower symmetry co-ordination complexes will be discussed, thus allowing a detailed analysis of the electronic state of the metal centre. 

The final part of the module deals specifically with organotransition metal chemistry, covering structure and bonding, reaction mechanisms, and catalysis. 

On completion of the module a student should be able to

Knowing

  • Describe the nature of orbital interactions in metal-ligand and metal-metal examples 
  • Be aware of spectroscopic and magnetic methods available to probe the nature and properties of metal containing complexes. 
  • Demonstrate an awareness of the potential applications of metal complexes. 
  • and predict properties resultant from the orbital overlap. 

Acting

  • Predict the physical properties resultant from the orbital overlap in varying complexes  
  • Interpret physical data and justify observations by predicting structure and/or by using models of orbital overlap 
  • Recognise bonding/structure relationships in transition metal mediated reactions. 

Being

  • Apply knowledge to unseen ligand types and predict behaviour. 
  • Be aware of the underlying physical processes affecting spectroscopic observations.  
  • Relate measured quantities to structure for unseen molecules. Explain observed trends and predict behaviour.  

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hocformative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes. 

Workshops (2 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data. 

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes. 

Skills that will be practised and developed

Chemistry-specific skills will be focused on developing student’s abilities to analyse the nature of the bonding with a transition metal complex. By assigning oxidation state and metal centre geometry, an appropriate MO diagrams may be produced. Students will develop an understanding of ligand nature and their interaction with the metal centre. Affects on reactivity of the complex (redox or chemical bond formation) will be discussed. 

Metal-metal orbital interactions may  be discussed, allowing the further development of the students understanding of multiple bonding.  

Students will develop the necessary skills to identify the appropriate physical techniques to analyse and assess the bonding (and magnetic) interactions in transition metal complexes. 

Specifically, the student will have the required skills to be able to: 

  1. Analyse the structure of unseen organometallic complexes and predict their potential behavior with respect to redox reactions or the activation of small organic molecules. 
  2. Use crystal field theory and other symmetry derived arguments to derive MO diagrams for low symmetry complexes and M-M bonding. 
  3. Investigate and assign the geometry of novel co-ordination complexes; To quantify the ligand field splitting and racah B and so determine the nature of new ligands.  
  4. Investigate and assign the nature of magnetic interactions in magnetically non-dilute materials; To know how to measure J, understand its meaning and be able to rationalize the results. 

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The syllabus will draw from a range of topics, chosen to exemplify orbital interactions and resulting physical and chemical properties. These topics will allow the development of the student’s ability to utilise spectroscopic methods to investigate the nature of the materials. These topics may include: 

Structure and bonding in organometallic chemistry 

Description of bonding models for π-acceptor and π-donor ligands, including CO, alkenes (Dewar Chatt Duncanson model), NO+, RO-and NR2-; Physical evidence and consequences of bonding, applications of infrared spectroscopy. 

Other σ-bonding ligands, e.g. H-, and alkyl ligands. 

Metal carbonyl complexes, preparation, properties and structure. 

Bonding and structure in metal alkene complexes including conjugated anionic and polyalkene ligands and influences upon reactivity. 

Metal carbon multiply bonded systems, carbene (Fischer type) and alkylidene/alkylidyne (Schrock type) compounds. Examination of bonding models for these systems and relationships with experimentally observed reactivity. 

Transition metal hydrides and dihydrogen complexes. 

Spectroscopic techniques of study of organometallic compounds (e.g. NMR etc.). 

Mechanistic organometallic chemistry 

Classic reaction pathways of organometallic compounds, introduction to catalytic cycles 

Oxidative additions, reductive eliminations, migratory insertions, hydrogen migrations. 

Reactions of metal-alkene, metal-CO and metal-alkyl complexes relevant to homogeneous catalysis and a discussion of mechanisms (e.g. polymerisation, metathesis, cross-coupling, asymmetric catalysis). 

Metal-metal bonding 

Syntheses, structures and metal-metal bonding in transition metal dimers, trimers and larger clusters. 

Describe interactions in multiple metal-metal bonds. 

Electronic properties of stacked platinum complexes (e.g. Magnus’s salt) and anisotropic conduction. 

Mixed-valence species 

Robin-Day classification 

Study of redox processes by cyclic voltammetry; IVCT and π- π*, evaluating electronic coupling. 

UV-vis Spectroscopy 

Assigning transitions and calculating Δ and racah B for d1-d9 HS and d6 LS. 

Line width and signal intensity in d-d transition. 

Magnetochemistry 

Orbital contributions: 

Nature of A and E term complexes and TIP; 

Nature of T terms: Kotani plots and their derivation. 

Magnetic properties of lower symmetry complexes:TBP, trigonal and trigonal prismatic. 

Organometallic examples. 

Elucidation of geometry utilising magnetic data. 

Effect of paramagnetism on NMR; contact shift; shift reagents; Evans’ method. 

Non-dilute systems. 

Multimetallic systems. 

Exchange mechanisms: for design or for rationalising systems. 

Exchange integral: measuring for d9 systems. 

Complexes with co-ordinated radicals: 

Innocent and non-innocent ligands. 

Examples considering magnetic, electrochemical and EPR properties. 


CH8303: Advanced Synthetic Strategies (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8303
External Subject Code 101389
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Professor Thomas Wirth
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module shows: 1) how a target synthesis may be designed using retrosynthetic analysis; and 2) how modern reactions can be applied to the synthesis of target organic molecules.

On completion of the module a student should be able to

  • understand the use of transition metal catalysts in organic synthesis with emphasis on stereoselective transformations;
  • perform a retrosynthetic analysis and propose a forward synthesis for any given target molecule;
  • design synthetic routes for target molecules based on an understanding of chemical reactivity and knowledge of organic reactions as taught in modules CH4103 and CH4203;
  • design syntheses of target organic molecules, including the use of protective groups as required for compatibility of reactivity.

How the module will be delivered

22 x 1 h Lectures, 3 x 1 h Workshops, 2 x 1 h Tutorials

Skills that will be practised and developed

Advanced organic synthesis methods: The student will practice retrosynthetic analyses in a complex setting.

Development of the skill to include advances oxidation strategies (Epoxidations, dihydroxylations) in total syntheses and retrosyntheses.

Development of stereochemical thinking by practicing asymmetric oxidations.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Retrosynthetic analysis

Introduction to disconnections and the logic of synthesis

C-X disconnections – halides, ethers, sulphides and amines and 1,2- & 1,3-difunctionalised compounds

C-C disconnections and synthesis using carbonyl group, including alkene synthesis, enolate alkylation selectivity

Synthesis of 1,3-, 1,4- and 1,5-dicarbonyl compounds

Use of protecting groups when chemoselectivity issues arise

Manipulation of double bonds, ring opening, ring expansion and ring formation techniques

 

Pericyclic reactions

Electrocyclic reactions, Cycloadditions, Sigmatropic rearrangements (Diels-Alder reaction, 1,3-dipolar cycloaddition, Claisen rearrangement etc.)

 

Palladium-catalysed coupling methods

Disconnection for the synthesis of polyunsaturated systems

Definitions of Heck, Suzuki-Miyaura, Kumada, Negishi and Sonogashira methods

Catalytic cycle summary and key differences within these

Perspective on utility, practicalities etc.

Selected applications in synthesis, with emphasis on the retrosynthetic features and stereoselective synthesis

Precursor synthesis where appropriate

 

Metathesis

Definition and emphasis on catalyst types for both ring closure (ene-ene, ene-yne and yne-yne) and cross metathesis; experimental methods; brief mention of utility in polymer synthesis and total synthesis

 

Modern oxidative transformations

Epoxidations (Sharpless Asymmetric Epoxidation, Jacobsen Epoxidation)

Dihydroxylation; AD-mix; related osmylation methods; synthetic utility (examples).


CH8304: Quantum and Statistical Mechanics of Molecules and Solids (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8304
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr James Platts
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module describes the fundamental concepts in quantum and statistical mechanical description of molecules and solids. Starting from solution of the Schrödinger equation for model systems, quantum mechanical methods for approximate description of molecular electronic structure, and their applications, will be discussed. Statistical mechanics will be based around the definition of partition functions, and will employ such definitions in discussion of thermodynamics and kinetics. Extension of quantum mechanics to the solid state will lay the basis for of band theory description of the electronic structure of metals, semi-conductors and insulators.

On completion of the module a student should be able to

Knowing(these are things that all students will need to be able to do to pass the module):

 

  • Demonstrate awareness of methods for description of electronic structure of molecules and solids.
  • Describe means to relate molecular to macroscopic properties using the techniques of statistical mechanics.

 

Acting(Performance in this area will enable students to achieve more than a basic pass):

 

  • Evaluate results of electronic structure calculations, critically assess their performance and extract chemically relevant properties.
  • Calculate thermodynamic and kinetic properties of molecular systems from knowledge of molecular properties.
  • Understand and predict key properties of materials based on a band structure description of their electronic structure.

 

Being(Performance in this area will enable students to achieve more than a basic pass):

 

Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments/calculations).

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hocformative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 

Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data.

 

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from fundamental physical chemistry to understand how modern descriptions of the electronic structure of molecules and solids are constructed and applied to reach a unified picture of molecular properties. Students will develop a detailed understanding of how properties of molecules and materials are related to their electronic structure, and how these properties are related to observed macroscopic behaviour. The module will also involve a large element of problem solving using both numerical and algebraic techniques, based around real examples of theoretical methods.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Quantum mechanics: Schrödinger equation, Born-Oppenheimer approximation; Exact solutions for model problems; electron spin and the Pauli principle; Coulomb and exchange energies; Variation theorem, approximate wavefunctions and energies; LCAO approximation, Slater determinants and basis sets; Hartree-Fock and self-consistent field approach; Electron correlation: Post-HF and density functional theory methods; potential energy surfaces and chemical properties.

 

Statistical mechanics: Review of basic concepts, probability, kinetic theory of gases, microstates, Boltzmann distribution; Definition of partition functions for translational, rotational and vibrational degrees of freedom Thermodynamics from partition functions: internal energy, entropy and heat capacity; role of partition functions in rate constants derived from transition state theory.

 

Band theory: Band structure and its relationship to the electronic structure of solids; Band structure at interfaces; Periodic quantum chemistry approach for theoretical analysis of solid state structure; Bloch functions for wavefunctions for periodic systems; Reciprocal space and use of sampling to determine approximate band structures.


CH8305: Macromolecules of Life (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8305
External Subject Code 100948
Number of Credits 10
Level L6
Language of Delivery English
Module Leader PROFESSOR Nigel Richards
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module discusses the structure and chemistry of proteins, principles of protein function, enzyme kinetics and catalytic mechanism, the chemistry and function of transition metal-containing proteins, the structure and chemistry of DNA and RNA, transcription and translation, and post-translational modifications.

The module illustrates how fundamentals of chemical structure and reaction mechanisms can be applied to the detailed understanding of the functional properties of proteins and nucleic acids. Principles of enzyme catalysis and kinetics will be discussed, together with an overview of the roles played by metals in cellular chemistry, including transition metal-mediated oxidation and reduction processes. Modern methods for DNA synthesis, amplification and sequencing will be presented together with an overview of the chemistry of cellular DNA repair mechanisms. The final part of the module will discuss transcription, translation and the genetic code for protein synthesis, together with a brief overview of chemical modifications that can regulate the biochemical functions of proteins. Concepts for interference with biochemical pathways in medicinal chemistry will be presented throughout the module.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

 

  • Demonstrate awareness of the structure, function and reactivity of biological macromolecules.
  • Describe modern methods for the synthesis and analysis of biological macromolecules.

 

Acting (Performance in this area will enable students to achieve more than a basic pass):

 

  • Evaluate experimental data and relate this to the underlying biological processes.
  • Propose mechanisms for biochemical transformations involving macromolecules.
  • Design experimental strategies to synthesise, modify and analyse biological macromolecules.

 

Being (Performance in this area will enable students to achieve more than a basic pass):

 

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments).

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 

Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of data.

 

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from functional group chemistry and mechanistic organic chemistry to understand how the structure of proteins and nucleic acids permit them to perform their biological function. Students will develop a detailed understanding of the molecular logic underpinning metabolic pathways and be able to rationalise and deduce mechanistic pathways based on fundamental principles. This will be demonstrated through the drawing of curly-arrow pushing mechanisms. In addition to this area of problem solving, students will also gain familiarity with modern computer-based methods for searching, retrieving protein and nucleic acid sequences from on-line databases, and predict the primary structure of a protein from its corresponding DNA sequence. They will also learn methods for visualizing protein structures. Other skills will include:

 

  1. Selecting appropriate physical techniques for investigating the primary, secondary and tertiary structures of proteins;
  2. Proposing a strategy for synthesizing DNA with a defined sequence;
  3. Critically comparing current methods for DNA sequencing so that the correct method can be employed for a given application;
  4. Proposing an experimental strategy for expressing a protein in Escherichia coli.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Overview of protein structure; Ramachandran plots and secondary structure; Tertiary and quaternary structure; Protein structure prediction; Introductory NMR and mass spectrometric characterization of proteins.

Principles of protein function; Myoglobin and hemoglobin.

Introduction to enzyme catalysis; Michaelis-Menten kinetics; Principles of enzyme catalysis, including the role of co-factors; Mechanisms of enzyme inhibition; Simple examples of enzyme-catalyzed transformations.

Structure and functional of transition metal-containing proteins; Review of biological oxidation and reduction reactions; Superoxide dismutase; Chemistry of transition metal-containing proteins in oxidative phosphorylation.

Structure, biophysical properties and chemistry of nucleotides (DNA and RNA); DNA synthesis, amplification and sequencing; DNA-based technologies.

Transcription and translation; mRNA and tRNA synthesis; The genetic code and the molecular basis of ribosomal protein synthesis.

Chemistry of post-translational protein modifications; Role of chemical modification in controlling protein function.


CH8307: Advanced Spectroscopy and Diffraction (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8307
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Professor Kenneth Harris
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module explains how detailed information about structure, stereochemistry and the behaviour of chemical species in solution and in the solid state can be obtained by using luminescence spectroscopy, electron paramagnetic resonance (EPR) spectroscopy and diffraction techniques (specifically X-ray diffraction, neutron diffraction and electron diffraction, as well as electron microscopy).

On completion of the module a student should be able to

1.     describe the fundamental principles of luminescence spectroscopy, EPR spectroscopy, X-ray diffraction, neutron diffraction, electron diffraction and electron microscopy;

2.     describe the different types of electronically excited states associated with organic and inorganic molecules;

3.     describe and interpret the key physical parameters that characterize different excited states;

4.     describe the processes that contribute to non-radiative deactivation (quenching) of excited states, including energy transfer mechanisms;

5.     understand different classifications of luminescence such as bioluminescence, chemoluminescence and electroluminescence;

6.     apply knowledge of excited state molecules to various applications such as chemosensors and photodynamic therapy;

7.     describe the use of the spin Hamiltonian to interpret EPR spectra in solution and in the solid state;

8.     explain the major features of EPR spectra, and their correlations with structure;

9.     predict the appearance of EPR spectra of organic radicals and simple paramagnetic metal complexes;

10.   interpret isotropic and anisotropic EPR spectra, and assign structures;

11.   understand the fundamental processes involved in the interaction of X-rays, neutron beams and electron beams with solids;

12.   describe the fundamental similarities and differences between X-ray diffraction, neutron diffraction and electron diffraction;

13.   understand the types of information about solid state structures that can be obtained from X-ray diffraction, neutron diffraction and electron diffraction techniques;

14.   understand the basis of electron microscopy techniques;

15.   appreciate the specific areas of application of X-ray diffraction, neutron diffraction and electron diffraction techniques;

16.   formulate the optimum experimental strategy for exploring specific aspects of solid-state structure.

How the module will be delivered

22 Lectures(each lecture of one hour duration, with an approximately equal number of lectures for each of the three components of the module: Luminescence Spectroscopy, EPR Spectroscopy and Diffraction techniques).

 

3 Tutorials(each tutorial is a whole-class tutorial of one hour duration, with one tutorial allocated to each of the three components of the module: Luminescence Spectroscopy, EPR Spectroscopy and Diffraction Techniques). The tutorial sessions are non-assessed.

 

1 Assessed Workshop(the assessed workshop comprises a problem sheet for students to tackle at home, and to be submitted against a specified deadline which will be on a date after all the lectures and tutorials have been completed; the assessed workshop will include questions from all three components of the module: Luminescence Spectroscopy, EPR Spectroscopy and Diffraction Techniques).

Skills that will be practised and developed

Interpretation of EPR spectra for paramagnetic species in solution and in the solid state.

Formulating optimum experimental strategies (involving the use of one or more of the X-ray diffraction, neutron diffraction, electron diffraction or electron microscopy techniques) for exploring specific aspects of solid-state structure.

Ability to select appropriate techniques for determination of structure in solution or in the solid state for a range of chemical situations, and to assess the advantages/disadvantages for each particular purpose.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The module is sub-divided into the following three components, which have essentially equal weight:

 

Luminescence Spectroscopy

Selection rules; quantized description; Jablonski diagrams.

Stokes shift; quantum yield; lifetimes.

Fluorescence; phosphorescence.

Types of chromophores; effect of structure on emission; donor-acceptor.

Energy transfer: Dexter versusFörster.

Quenching pathways: O2; photoinduced electron transfer.

Applications to coordination complexes: TM; lanthanides.

Chemosensors; imaging; LEDs; PDT.

Chemoluminescence; bioluminescence; electroluminescence.

 

EPR Spectroscopy

Basic principles of Electron Paramagnetic Resonance (EPR).

Origin and significance of the electron Zeeman and nuclear Zeeman effects.

Derivation of simple spin Hamiltonian for a two spin system (S= ½, I= ½).

Interaction of the electron with its environment – anisotropy and symmetry effects in EPR spectra.

Applications of EPR to characterize paramagnetic systems.

Analysis and interpretation of EPR spectra of organic radicals in solution, as well as main group radicals and transition metal ions in frozen solution.

Interpretation of spin Hamiltonian parameters gand A(hyperfine) values.

 

Diffraction Techniques

 

Fundamentals:

Properties of X-rays.

Properties of electron beams.

Properties of neutron beams.

Production of X-rays and other radiation (conventional sources and synchrotron radiation).

Fundamentals of diffraction by crystalline solids.

 

Applications, Scope and Limitations of Techniques:

X-Ray diffraction (XRD): applications of X-ray diffraction, single-crystal versuspowder X-ray diffraction, advantages of using synchrotron radiation, limitations of X-ray diffraction.

Neutron diffraction (ND): applications of neutron diffraction, neutron diffraction versusX-ray diffraction.

Electron diffraction and electron microscopy: electron diffraction (ED), transmission electron microscopy (TEM), scanning electron microscopy (SEM), low energy electron diffraction (LEED).


CH8308: Bioinorganic Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8308
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Ian Fallis
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Many key processes in biology are enabled by metal ions such as calcium, iron, copper and zinc. In this module the biological functions of a wide range of elements are examined with a particular focus upon the functions of metal ions and their catalytic roles in biology. The module will correlate the fundamental coordination chemistry of metal ions to the wide range of redox, Lewis acidic and structural roles they play in biological structures. The roles of metal ions in selected important drugs will also be explored.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

  • Describe the range of functions of metal ions in biological systems.
  • Classify metalloenzymes by reaction type and illustrate with relevant examples.
  • Explain types and classes of metal ligand interactions in metalloenzymes.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Classify the types of metalloproteins and co-factors that incorporate transition metal and main group ions.
  • Understand from an evolutionary perspective the need for transition metal ions in biological systems.

Being (Performance in this area will enable students to achieve more than a basic pass):

 

  • Retrieve and communicate data, findings and procedures from a variety of sources (literature, electronic databases).
  • Understand the mechanisms of metalloenzyme promoted chemical transformations.
  • Understand and illustrate the mode of action of metal containing drugs.

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 

Workshops (3 x 1 h, one formative, two summative) will be used to enhance and assess the basic knowledge from the lecture material.

 

Tutorials (2 x 1 h, formative) will allow tutors to monitor and guide the progress of students in meeting all learning outcomes.

Skills that will be practised and developed

  • Classification of complex bioinorganic systems;
  • Analysis and understanding of the mechanisms in bioinorganic chemical systems;
  • Correlation of fundamental chemical properties of the elements with their roles in biological systems.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

All elements are mandatory

 

•           Inorganic’ Elements in biology, summary and overview

•           Amino acids, peptides and nucleic acids as ligands

•           Coordination chemistry of biological molecules

•           Roles, choice, transport, and storage of metal ions

•           Metalloenzymes - classification

•           Entatic State Hypothesis

•           Synthetic Analogue Approach

•           Catalytic antibodies - ferrochelatase

•           Non-redox enzymes (hydrolases, phosphatases)

•           Dioxygen – generation, uptake transport and storage, Fe and Cu; heme catalysts

•           Electron transport

•           Fe/S & non-heme Fe and redox

•           Photosynthesis - Ca/Mn, Mg – light harvesting and water splitting, Plastocyanins, Azurins

•           Protective enzymes – SODs, catalase, peroxidase

•           Bioorganometallic Chemistry-B12, CO

•           Hydrolases, hydrogenases, nitrogenases, reductases

•           Structural roles of metals in biology

•           Biomineralisation


CH8310: Heterogeneous Catalysis (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8310
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Professor Stuart Taylor
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module illustrates the wide range of heterogeneous catalysis and its relevance to industry and environmental matters, describes the mechanisms involved in catalysis at the molecular level, and illustrates the techniques available for the study of these processes.

The role of heterogeneous catalysts and their uses in environmental and chemical manufacturing applications will be described and discussed, processes will include oxidation reactions, car exhaust treatment and acid catalysed reactions. Examples of different types of catalysts, such as supported metals, metal oxides and zeolites, will all be introduced for specific applications.

The typical properties and preparation of a heterogeneous catalyst will be presented, along with important features and catalyst characteristics. Performance of a catalyst will be evaluated and quantitative descriptors introduced, as will catalyst deactivation.

Mechanisms of heterogeneous catalysts will be considered, and the different models advanced to account for heterogeneously catalysed reactions will be introduced. These include Langmuir-Hinshelwood, Eley-Rideal and Mars van Krevelen models.

Details of how catalysts are used in different reactors will be presented, and the importance of these will be discussed. The different physical forms of the catalysts will also be considered in the context of different reactors.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of the application of heterogeneous catalysts for a range of modern processes and reactions.
  • Demonstrate understanding of structure, function and activity of heterogeneous catalysts.
  • Describe the fundamental principles and mechanisms of heterogeneous catalysts.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Evaluate experimental data from performance of heterogeneous catalysts and relate this to catalyst characteristics.
  • Propose mechanisms for heterogeneously catalysed transformations covering a wide range of chemistry.
  • Propose key catalyst characteristics to effectively catalyse a wide range of reactions.

Being (Performance in this area will enable students to achieve more than a basic pass):

  • Critically assess data relating to catalyst performance, communicating key concepts and characteristics, and suggest potential catalysts for unseen reactions.

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures may  include some worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes.

 Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of information and data.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas introduced in earlier modules, these will include kinetics, thermodynamics, solid state chemistry and surface chemistry. These fundamental concepts will be applied to understand heterogeneous catalysts and how they operate. Application of these fundamental principles will reinforce student’s skills in their application and understanding. Understanding the basic principles of heterogeneous catalysis will allow the student to start to select appropriate catalysts for specific target reactions, and appreciate how catalysts could be applied for vital industrial and environmental reactions.

An appreciation of the wide applications of catalysts on a global scale will be gained, and this is an important insight into the modern chemical and processing industries, providing students with a competitive advantage when interacting with industry.

The module develops a number of transferable skills, such as problem solving, numeracy, retrieval and analysis of information, all of which are important for enhancing employability.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The module will begin by covering the basics and applications of catalysis, effects of catalysts on reaction rates and product distribution, requirements for practical catalysts, and the design of catalysts with attention to active phases, supports and promoters.

Examples include catalysts for (i) oxidation, including catalytic combustion; (ii) water gas shift; (iii) refining processes; (iv) removal of sulfur from fuels; (v) production and use of syngas, and catalytic routes to ammonia and methanol; (vi) pollution control with particular reference to car exhaust catalysts.

The types of reactors used to apply heterogeneous catalysts will be introduced and the important features will be discussed.

A number of examples of different catalysts will be covered in case studies for a wide range of applications. An example will be the three-way catalytic converter for control of vehicle emissions Different types of heterogeneous catalysts, like zeolites, supported metals and metal oxides will be covered. These examples will present a number of different catalytic mechanisms and will include the types Langmuir-Hinshelwood, Eley-Rideal and Mars-van Krevelen.

A number of techniques used to characterise heterogeneous catalysts will be introduced.


CH8315: Structure and Mechanism in Organic Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8315
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module outlines 1) MO theory as applied to the analysis of organic reactions, including in pericyclic reactions, 2) the techniques and approaches of physical organic chemistry that are be used to determine mechanisms of organic, bioorganic and catalytic reactions as well as the properties of reaction intermediates, even when they may not be directly observable.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

 

  • classify pericyclic processes
  • apply molecular orbital theory in the analysis of organic reactivity
  • describe the underlying physical basis for, and applications of, physical organic chemistry
  • apply retrosynthetic analysis to problems featuring pericyclic processes.
  • propose reaction intermediate(s) and products for pericyclic reactions;

 

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • determine the outcome of pericyclic processes, including periselectivity, regioselectivity and stereoselectivity
  • propose a reasonable and falsifiable reaction mechanism for a reaction based on physical data and/or MO analysis.
  • evaluate whether a reaction mechanism is reasonable or not through an analysis in terms of frontier molecular orbital theory and through interpretation of kinetic and mechanistic data;

 

Being (Performance in this area will enable students to achieve more than a basic pass):

  • critically discuss techniques for acquiring kinetic data
  • retrieve and communicate data, findings and procedures from the literature
  • integrate previously acquired knowledge of reactivity patterns in organic chemistry with experimental and computational data to solve problems of organic reaction mechanisms
  • propose experiments and predict outcomes of experiments designed to falsify proposed reaction mechanisms

How the module will be delivered

The module is delivered as 22 one-hour lectures in combination with three one-hour workshops. During the workshops, groups of students will prepare a presentation on a research paper reporting kinetic and/or mechanistic studies. The workshop mark will be for the presentation.

Skills that will be practised and developed

On completion of the module the student will be able to 1) discuss how reaction mechanisms become accepted theory through the continuous evaluation of kinetic and mechanistic data and how such mechanisms are falsifiable theories; 2) decide which experimental techniques are most appropriate for solving problems in organic reaction mechanisms; 3) understand how the techniques of physical organic chemistry can find application in solving problems in neighbouring disciplines, such as biological chemistry and catalysis; 4) statistically analyse numerical data; 5) defend a scientific proposal using data. 6) Deliver an oral presentation on a mechanistic study.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

MO theory as applied to Non-Pericyclic Organic Reactions: The application of MO theory to various organic reactions; stereoelectronic effects.

 

MO theory as applied to Pericyclic Reactions: Cycloadditions (including Diels-Alder and dipolar cycloadditions); symmetry-allowed and symmetry-forbidden reactions, regioselectivity, stereoselectivity; sigmatropic rearrangements; 1,n hydride shifts, Cope and Claisen rearrangements; Electrocyclic reactions; Photochemical processes; Synthetic strategies involving pericyclic processes

 

Kinetics techniques in mechanistic studies: Experimental methods for the acquisition of kinetic data; Data analysis, curve fitting, statistics and error analysis; Simple rate laws; Analysis of kinetic data in terms of reaction mechanisms; Complex rate laws; Numerical integration techniques

           

Determination and Interpretation of Activation Parameters in mechanistic studies: Gibbs energies and standard states; ΔHø‡, ΔSø and ΔVø‡ and their interpretation

 

General & Specific Acid and Base Catalysis in mechanistic studies: pH rate profiles; Equations and data analysis; Mechanisms leading to general/specific acid/base catalysis

 

Linear Free Energy Relationships in mechanistic studies: Brønsted plots; Hammett plots

Use of isotopes in mechanistic studies: Isotopic Labelling; Cross-over Experiments; Primary kinetic isotope effects; Solvent isotope effects

Proposing reasonable reaction mechanisms: Application of the techniques above to proposing reasonable reaction mechanisms

From mechanism to engineering and back: Reaction scale up using kinetic and thermodynamic data; use of modern technology for kinetic, mechanistic and reaction optimisation studies; flow chemistry in kinetic studies; pH stat; feedback loops; automated reaction optimisation; AI in reaction optimisation.


CH8316: Homogeneous Catalysis (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8316
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr Paul Newman
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module will give an overview of homogeneous catalysis, and will contain material from organometallic chemistry (catalytic cycles of selected key catalytic reactions, relating the catalytic mechanisms to fundamental organometallic concepts), including industrially-relevant reactions. An overview of reaction kinetics, with a specific focus on how they can be applied to catalytic reactions, will be provided, along with material relating to chemo- and stereoselectivity.

On completion of the module a student should be able to

  • Construct catalytic cycles using fundamental organometallic reaction steps. 
  • Understand how p-block metals can be used to effect catalytic transformations. 
  • Understand how to measure and analyse kinetic data that relate to catalytic reactions. 
  • Relate kinetic data to the underlying catalytic mechanism. 
  • Propose mechanistic details by interpreting experimental data. 
  • Explain chemical- and regio-selectivity in terms of a catalytic mechanism. 

How the module will be delivered

22 x 1 h Lectures, 3 x 1 h Workshops (2 formative, 1 summative) 

Skills that will be practised and developed

Analysis of experimental data to obtain an understanding of chemical reactions. 

Interpretation of experimental data. 

Derivation of kinetic equations based upon catalytic cycles. 

Construction of catalytic cycles. 

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Mechanistic organometallic chemistry 

Reactions of metal-alkene, metal-CO and metal-alkyl complexes relevant to homogeneous catalysis and a discussion of mechanisms (hydrogenation (transfer hydrogenation, H borrowing, Wilkinson’s substrate scope, Crabtree’s catalyst), carbonylation (hydroformylation, Monsanto, Eastman), metathesis, asymmetric catalysis). Kinetics of catalysis applied to the above-mentioned catalytic cycles.


CH8317: Engineering Biosynthesis (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8317
External Subject Code 100417
Number of Credits 10
Level L6
Language of Delivery English
Module Leader Dr James Redman
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module concerns the engineering of biosynthetic pathways for synthesis of organic chemicals for use as pharmaceuticals, agrochemicals, flavours/fragrances and fuels. The strategies and challenges for production of organic chemicals through biosynthetic pathways will be described. The combination of synthetic chemistry with biosynthesis provides an avenue to novel metabolites and applications will be highlighted in polyketide, isoprenoid and alkaloid chemistry.

On completion of the module a student should be able to

Knowing

  • Demonstrate awareness of the enzymatic transformations of biosynthesis. 
  • Describe modern methods for engineering metabolic pathways. 

Acting

  • Identify the intermediates and reactions associated with biosynthesis of a given metabolite.  
  • Propose strategies to engineer enzymes and metabolic pathways to produce a compound of a given structure. 

Being

  • Retrieve, synthesise and communicate data, findings and procedures from a variety of sources (literature, electronic databases, experiments). 
  • Critically discuss efforts to engineer metabolic pathways that have been reported in the literature. 

How the module will be delivered

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures will include worked problems and informal ad hoc formative activities. This will address the learning outcomes under the ‘Knowing’ heading. Case studies from the literature and example problems will discussed to show students how they may demonstrate their achievement of the ‘Acting’ learning outcomes. 

 

Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the “Acting” Learning Outcomes. The workshops will provide the opportunity to develop skills in searching and critical evaluation of literature. 

Skills that will be practised and developed

Students will practice applying the concepts of synthetic organic chemistry to enzyme catalysed biosynthetic pathways. Students will develop skills in proposing appropriate starting materials and enzymes to synthesise a given target structure. Chemistry specific skills will include: 

  • Assignment of metabolites to a particular pathway, and proposal of plausible biosynthetic intermediates; 
  • Choosing appropriate strategies for modifying a biosynthetic pathway to increase yields or produce novel products; 
  • Predicting the outcome of biosynthetic processing of an unnatural substrate; 
  • Choosing appropriate synthetic substrates for biosynthetic pathways to generate novel compounds. 

 

Transferable skills 

  • Searching databases to find relevant chemical literature; 
  • Integrate information from multiple different sources; 
  • Proposing solutions to problems based on incomplete information; 
  • Presenting chemical arguments in written form.    

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Rationale for engineering pathways in primary and secondary metabolism. 

Strategies for modifying enzyme selectivity – rational design, screening, directed evolution approaches. 

Reconstituting metabolic pathways in new hosts (choice of host - considerations such as precursor availability, toxicity of intermediates, compartmentalisation, PTMs of pathway enzymes, accessory proteins). 

Case studies of engineering primary and secondary metabolite biosynthesis (examples will be drawn from fatty acids/alcohols, polyketides, terpenes, alkaloids and non-ribosomal peptides). 

Combining synthetic chemistry with biosynthesis - mutasynthesis. 

Combinatorial biosynthesis. 


CH2401: Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2401
External Subject Code 100417
Number of Credits 40
Level L7
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Autumn Semester
Academic Year 2021/2

How the module will be delivered

The student will undertake a project in a research laboratory under the supervision of a member of academic staff.  The results will be presented in a written report.

How the module will be assessed

The module will be assessed on the basis of performance in the laboratory, a written report.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

This module consists of one supervised research project spread over a single semester, in any suitable area of chemistry. The work will include new studies, a literature survey, and preparation of a project report.

Topics will normally involve practical laboratory work, but projects with a large theoretical component are also possible, in appropriate areas.


CH2401: Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH2401
External Subject Code 100417
Number of Credits 40
Level L7
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module is only available to exchange students.  A student taking this module will gain experience of original research, and have the opportunity to put into safe practice the previous training in techniques and methods of chemistry, and to produce a dissertation to a professional standard including review of appropriate literature.

On completion of the module a student should be able to

  1. describe in detail the chemistry of the chosen topic, including background information from the literature and new results;
  2. explain the chemistry underlying the chosen project.

Skills that will be practised and developed

Intellectual skills

On completion of the module the student will be able to show a detailed and advanced mastery of a specific topic at the research frontier level.

Chemistry –specific skills

On completion of the module the student will be able to:

  1. plan and carry out an original investigation in a topic from any part of practical or theoretical chemistry;
  2. select source literature and place it within the context of the project, with critical assessment of preceding work;
  3. record all working notes in an appropriate manner, with reference to risk and hazard where applicable;
  4. plan and compose a detailed report in standard format on all aspects of the project;

 

Transferable skills

On completion of the module the student will be able to present and defend a case following detailed study.

Assessment Breakdown

Type % Title Duration(hrs)

CH3401: Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3401
External Subject Code 100417
Number of Credits 60
Level L7
Language of Delivery English
Module Leader Dr James Platts
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

 

This module consists of a supervised research project spread over two semesters, selected from a portfolio prepared by members of staff from their own research interests. The work will include new studies, a literature survey, and preparation of a project report which will be examined orally. 

On completion of the module a student should be able to

 

Knowing (these are things that students will need to be able to do to pass the module)

  • Explain the chemistry underlying the chosen project
  • Carry out experiments and/or simulations as directed by an academic supervisor.

Acting (performance in this area will enable students to obtain more than a basic pass)

  • Devise experiments and/or simulations, carry them out and analyse their outcome either in-lab or in-silico.
  • Disseminate results in both report and oral format. 

Being (performance in this area will enable students to obtain more than a basic pass)

  • Research the literature to further research aims and design experimental protocols.
  • Describe in detail the chemistry of the chosen topic, including background information from the literature and new results.
  • Work with independence whenever possible.

How the module will be delivered

396 (18 h per week over 22 weeks) timetabled hours of independent investigation, supervised by a member of academic staff.

Skills that will be practised and developed

 

Intellectual skills

On completion of the module the student will be able to show a detailed and advanced knowledge of a specific topic at the research frontier level.

Chemistry-specific skills

On completion of the module the student will be able to:

  1. plan and carry out an original investigation in a topic from any part of practical or theoretical chemistry;
  2. select source literature and place it within the context of the project, with critical assessment of preceding work;
  3. record all working notes in an appropriate manner, with reference to risk and hazard where applicable;
  4. plan and compose a detailed report in standard format on all aspects of the project;
  5. present a lecture about the work and answer questions;
  6. defend the report in oral examination.

Transferable skills

On completion of the module the student will be able to present and defend a case following detailed study.

How the module will be assessed

The module will be assessed on the basis of performance in the laboratory, a written report, an oral presentation and an oral (viva voce) examination.

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 20 Oral Presentation N/A
Practical-Based Assessment 20 Intellectual and/or Practical Contribution N/A
Dissertation 40 Written Report N/A
Oral/Aural Assessment 20 Oral Examination N/A

Syllabus content

This module consists of one supervised research project spread over two semesters, in any suitable area of chemistry. The work will include new studies, a literature survey, and preparation of a project report which will be examined orally. 

Topics will normally involve practical laboratory work, but projects with a large theoretical component are also possible, in appropriate areas.


CH3402: Frontiers in Ligand Design and Coordination Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3402
External Subject Code 101043
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Benjamin Ward
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

 

This module will focus on the structure and design of ligands in the development of functional metal complexes.  Three areas will be covered, representing a cross section of pertinent problems in this area, these will be a) the development of catalysts based upon s and f block metals; b) the study of ligand dynamics and their influence on the structure and activity of metal complexes; and c) the stoichiometric and catalytic reactions of p-block elements.  The module will cover the synthesis of targeted ligand precursors, the coordination chemistry of these ligands, and their influence on specific types of reactivity.  Attention will be given to the analysis of structure-activity relationships.

On completion of the module a student should be able to

 

Knowledge

  • Show an awareness of the electronic properties of the s, p, d, and f block metals.
  • Show an awareness of how ligand structure influences the structure of metal complexes.
  • Appreciate the reactivity of metal complexes, and how this can be influenced by changes in the supporting ligands.
  • Identify structure-activity relationships in coordination complexes, particularly focussing on ligand structure and coordination geometry vs. reactivity.

Understanding

  • Relate the electronic structure of metals to the observed reactivity of metal complexes.
  • Understand the properties of ligands, and how design features can be used to control the properties of metal complexes.
  • Understand the dynamic nature of many metal complexes, and relate this to observed reactivity patterns.

Discipline-Specific Skills

  • Appreciate and understand how metal complexes can be employed as homogeneous catalysts;
  • Understand the fundamental organometallic reactions that underpin homogeneous catalysis;
  • Understand how experimental data and spectroscopic methods can be used to deduce the catalytic cycle.

How the module will be delivered

 

A blend of on-line learning activities with face to face small group learning support and feedback.

This module will be delivered in 10 two-hour lectures, supplemented by 4 1-hour class tutorials, and consists of three distinct blocks, each covering a different aspect of advanced ligand design and coordination chemistry. Each block will consist of lectures supported by an assessed piece of coursework.  The three blocks will mirror the three sections described above: (a) the development of catalysts based upon s and f block metals; (b) the study of ligand dynamics and their influence on the structure and activity of metal complexes; and (c) the stoichiometric and catalytic reactions of p-block elements .

Skills that will be practised and developed

 

Ability to analyse and review the details of ligand design and coordination chemistry, and relate these concepts to physical and chemical properties.

How the module will be assessed

 

The module will be assessed by a combination of coursework (20%) and written examination (80%). Coursework will be broken down into 3 short, problem-based pieces of work covering each of the three sub-topics.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Written Assignments N/A
Exam - Autumn Semester 80 Frontiers in Ligand Design and Coordination Chemistry 2

Syllabus content

 

The applications of ligand design and coordination chemistry to a range of areas, including catalysis and bioinorganic chemistry, with an emphasis on the ability of controlling the properties and reactivity of metal complexes by ligand design.

The properties of d0metals in polymerisation catalysis

A detailed mechanistic understanding of the properties and reactivity of d0metal alkyl and alkyl cations will be discussed.  These complexes have most widely studied in the context of alkene polymerisation, and this type of reactivity will be used to exemplify the reactivity of d0complexes.  The level of detail moves on from that covered in Year 3, encompassing the catalyst structures required for the production of stereospecific polymers.  This area will also cover the use of lanthanides in polymerisation catalysis, as well as the polymerisation of cyclic esters, commonly used as biodegradable polymers.

Heterofunctionalisation catalysis

The role of d0metal complexes as catalysts for a range of organic transformations will be discussed, with particular focus on hydroamination, hydrogenation, hydrosilylation, hydrophosphination, and hydroboration.  A particular focus will be given to looking at the mechanisms of these reactions, for which there are less reaction steps possible (e.g. oxidative addition is precluded).

The applications of alkaline earth metals in catalysis

The advent of the alkaline earth metals, particularly Mg and Ca, for catalytic processes will be discussed, including their role in hydroamination, hydrosilylation, and hydrogenation catalysis.  The scope and limitations, as well as catalytic reaction mechanisms will be covered.

N-heterocyclic carbenes

- Introduction to N-Heterocyclic Carbenes (NHC) as ligands and their complexes with transition metals, providing knowledge of the routes to their synthesis as well as on their structure, reactivity and electronic/steric properties. The scope and advantages of metal NHC compounds and their application in catalysis.

Cyclometalated compounds

- Cyclometalated metal complexes (with C,N, C,N,N, and C,N,C ligands) with emphasis on the synthesis and reactivity, as well as on ligand design to fine tune their chemico-physical properties. Examples of Au(III) cyclometalated complexes synthesis and applications.

p-Block organometallics

Introduction to p-block organometallics, including structure and reactivity

Introduction to frustrated Lewis pairs (FLPs), and their role in catalysis


CH3403: Bio-imaging Applications of Coordination Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3403
External Subject Code 101043
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Simon Pope
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module consists of three main topics associated with the application of inorganic coordination compounds to biological and biomedical imaging: optical, magnetic resonance and radioimaging will be covered. The module will provide a brief technical background to each of the imaging modalities and then focus upon the use and application of metal coordination compounds in each. Aspects of synthesis, spectroscopic characterisation and molecular design will be described, and the ability to rationalise the relationship between complex structure and function (including the biological context) will be a fundamental focus.

On completion of the module a student should be able to

Knowledge

  • know the fundamental concepts and principles that underpin optical imaging, magnetic resonance imaging and radioimaging via SPECT and PET techniques.
  • understand the concepts that drive the ligand design and choice of metal ion for a given imaging application
  • know the synthetic pathways to the target species, and spectroscopic techniques required for elucidating the key physical properties of the imaging agents.
  • know the key methodologies for ensuring biocompatibility and complex stability in vitro and in vivo.

Understanding

  • understand how spectroscopic techniques can be used to underpin the design of imaging agents.
  • understand the pros and cons of different classes of metal complex species to a given imaging technique
  • appreciate the biological implications and restrictions associated with the different imaging modalities.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

This module will be delivered in 10 two-hour lectures, supplemented by 4 1-hour class tutorials, and consists of three distinct blocks, each covering a different imaging modality and the type of metal complex that can be applied to it.  A series of lectures will introduce these topics. Three workshops will be used to introduce students to the state-of-the-art via the primary literature.

Skills that will be practised and developed

Ability to rationalise ligand structure, metal complex physical properties, biocompatibility and subsequent applications to a given imaging technique.

The engagement with the primary literature and an ability to scientifically critique published material will be developed.

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%). Coursework will be broken down into 3 short, problem-based pieces of work (equally weighted).

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 80 Bio-imaging Applications of Coordination Chemistry 2
Written Assessment 20 Written Assignments N/A

Syllabus content

Optical imaging using Luminescence

Background on confocal fluorescence microscopy for cellular imaging

Background on photophysics – Stokes shift, Jablonski diagram, time resolved vs steady state measurements,  quenching pathways, types of emission, tuning emission through ligand design.

Types of TM-based lumophore including descriptions of ligand design, photophysics and applications to imaging and biocompatibility

                  - d6 Ru(II), Os(II), Re(I), Ir(III)

                  - d8 Pt(II)

                  - d10 Au(I)

Types of Ln(III)-based lumophore including descriptions of ligand design, photophysics and applications to imaging and biocompatibility

                  - visible emission using Eu(III) and Tb(III)

                  - near-IR emission using Nd(III) and Yb(III)

Magnetic Resonance Imaging and Contrast Agents

Background on magnetic resonance imaging. The history and the basic principles of the experiment.

Background on the fundamental properties and design of T1 and T2 contrast agents.

Types of complexes used for T1 contrast- lanthanide, transition metal and organic molecules.

Types of complexes used for T2 contrast- lanthanides and transition metal clusters.

Using CEST and PARACEST for imaging.

Assessing new contrast agents –solubility, stability and the NMRD.

Dual mode imaging and the theranostic approach.

Gamma Radio-Imaging via SPECT and PET

Background to gamma imaging – physical basis of the techniques, data capture and imaging
Single Photon Emission Tomography (SPECT)
Positron Emission Tomography (PET) -
general properties of PET/SPECT isotopes, half lives, imaging resolution, biological matching

Background to functional imaging vs. structural imaging –
organ perfusion imaging, inflammation imaging, bone imaging (SPECT)
biologically active PET probes (FDG, F-DOPA, etc.)

Ligand design for SPECT and PET isotopes and metal complexes –
Tc complexes for SPECT
Ga, Cu, Zr, Y complexes in PET


CH3404: Asymmetric Synthesis of Pharmaceuticals and Natural Products

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3404
External Subject Code 100422
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Thomas Wirth
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

 

This module consists of a range of examples exposing the students to sophisticated methods in stereoselective synthesis. Building on previous knowledge, advanced methods for stereocontrol in total synthesis, preparation of enantiomerically pure drug molecules, development of stereoselective rearrangement processes as well as the introduction of various enabling technologies will be the main focus of this module. Throughout, the ability to extract stereochemically relevant information from complex syntheses will be a major focus.

On completion of the module a student should be able to

 

Knowledge

  • Appreciate the range of synthetic methods available to prepare enantiomerically pure molecules.
  • Know the strategies and reagents required to generate and implement new stereochemical elements within target-oriented syntheses.
  • Identify key problems in both small-scale academic synthesis and large scale industrial synthesis of stereochemically pure compounds.
  • Identify different reaction technology equipment and summarise the key criteria to consider before using it.

Understanding

  • Understand the principles and strategies of stereoselective alkene functionalization.
  • Understand main principles in the use of enabling technologies and related industrial issues together with application to target molecules.
  • Recognize where organocatalysis can be applied in synthesis and which strategies in this area are available.
  • Explain when alternative tools and techniques may offer significant benefit to a desired reaction outcome.

How the module will be delivered

 

A blend of on-line learning activities with face to face small group learning support and feedback.

This module will be delivered in in pre-recorded online sessions, 3 live lectures (online zoom if necessary), and consists of three blocks, each covering a different aspect of asymmetric synthesis. An initial set of lectures will be used to revise already known principles and reactions and introduce novel methods that can be used to tackle certain problems in asymmetric synthesis together with their theoretical background and any strengths or weaknesses associated with them. These will be followed by three units in which such methods are applied to chemical problems.

Skills that will be practised and developed

Ability to analyse stereochemical problems and provide synthetic solutions.

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%). 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Written Assignments N/A
Exam - Autumn Semester 80 Asymmetric Synthesis of Pharmaceuticals and Natural Products 2

Syllabus content

 

Alkene Functionalisations

Introduction to advanced asymmetric synthesis. Stereoselective functionalisations of double bonds: Briefly revising Sharpless AE and ADH, Jacobsen (year 3), then introduction of other electrophilic reagents including selenium- and iodine-based compounds.  Applications in total synthesis and the synthesis of bioactive compounds will be discussed.

Enabling Tools for Organic Synthesis

As synthesis moves in to the modern era so too does the way in which chemists can conduct chemistry. This part of the course introduces the technical considerations needed for using existing and futuristic synthesis tools such as microwave reactors, photochemical reactors, electrochemistry and continuous flow chemistry. Important factors are being considered when conducting reactions using these methods, there will also be a strong focus on the types of synthetic chemistry suited to these modes.

Organocatalysis

Organocatalysis is defined as the use of a sub-stoichiometric amount of an organic molecule to accelerate the rate of a chemical reaction. This part will serve as an introduction to the diverse and exciting field of organocatalysis and will specifically cover: a historical perspective; benefits and limitations; catalyst synthesis; covalent and non-covalent organocatalytic activation modes; selectivity (regio-, diastereo- and enantiocontrol); applications within industry; applications towards the synthesis of biologically active compounds.


CH3406: Molecular Modelling

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3406
External Subject Code 101050
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Peter Knowles
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module exposes students to the range of computational methods that can be applied to diverse chemical problems, from the structure and property of molecules to chemical thermodynamics, kinetics and reactivity. Methods for describing molecules, ranging from quantum chemical and molecular orbital methods for relatively small molecules to atomistic simulation of larger, more complex systems will be discussed. Throughout, the ability to extract chemically relevant properties from molecular modelling experiments will be a major focus. 

On completion of the module a student should be able to

Knowledge 

  • Appreciate the range of modelling methods available to tackle chemical problems. 

  • Know the fundamentals of theories underpinning such methods. 

  • Identify the key results obtained from calculations, and interpret these with regard to the physics/chemistry of the problem. 

Understanding 

  • Realise the strengths and limitations of various modelling methods for tackling chemical problems. 

  • Recognise appropriate modelling schemes for a given problem, drawing on knowledge of particular methods, errors and computational costs. 

  • Understand and estimate the errors in modelling schemes. 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback. 

This module consists of four distinct blocks, each covering a different aspect of molecular modelling, delivered through five hours of lectures, and supplemented by class tutorials. 

Skills that will be practised and developed

Ability to analyse and critically assess various approaches to computational simulation of chemical systems.

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%).

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 80 Molecular Modelling 2
Written Assessment 20 Problem-based assignments N/A

Syllabus content

A selection of applications across the spectrum of molecular modelling techniques, including the structure and properties of molecules and their potential energy surfaces, chemical energetics and thermodynamics, chemical reactivity and kinetics. 

Molecular Electronic Structure 

Correlated wavefunction and density-functional methods; electromagnetic properties; excited states; intermolecular interactions 

Model Force Fields

Parameterised forms for bonded interactions; functional forms and methods for parameterisation; specifics for non-bonded interactions: charges, multipoles, Leonard-Jones & Buckingham potentials; application to organic and inorganic systems 

Electronic Structure for Catalysis Applications 

Hartree-Fock and Density-Functional theories for periodic solids; molecular and dissociative adsorption 

Molecular Dynamics  

Fundamentals of Molecular Dynamics; Born-Oppenheimer, Ehrenfest and Car-Parrinello dynamics; time propagation algorithms; periodic boundary conditions; radial distribution functions; thermodynamics of ensembles; examples of applications 


CH3407: Advanced Materials

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3407
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module aims to develop an understanding of the synthesis, characterization, simulation and applications of specific advanced materials in the modern chemical environment.

The course will cover modelling nanoparticles; colloid systems in industry and healthcare; heterogeneous catalysis with nanoparticles and bulk catalysts; and the synthesis and characterisation of these advanced materials.

On completion of the module a student should be able to

Knowing(these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of different methods for synthesising advanced materials
  • Describe different techniques that can be for advanced materials characterization
  • Explain the influence of the structure on the properties of different advanced materials.
  • Understand the benefits and limitations of molecular modelling in probing material properties.
  • Demonstrate some appreciation for the important factors in formulating a new colloidal product and understand the functional limitations on materials used for drug delivery compared to alternative applications.

Acting(Performance in this area will enable students to achieve more than a basic pass):

  • Identify the key methods for the characterisation of advanced, including their applicability and limitations.
  • Understand and predict key properties of materials based on characterisation data.
  • Predict the effect different external factors will have on the structure and properties of advanced materials.

Being(Performance in this area will enable students to achieve more than a basic pass):

  • Link synthetic methods for advanced materials with their properties and activity for different processes.
  • Link desired observables with appropriate simulation methods.
  • Design characterization plans to determine key performance indicators for advanced materials.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will consist of 10 × 2 hour lectures that will introduce the topics laid out in the syllabus that address the “Knowing” Learning Outcomes, while examples presented will show students how they may also demonstrate their achievement of the “Acting” and “Being” Learning Outcomes.

Students will be expected to supplement these lectures with independent research of texts, specialist reviews and peer-reviewed literature.

Tutorials (4 × 1 h) will be used to supplement the lecture material, go through worked examples, enhance problem-solving skills and develop the skills necessary to achieve the “Acting” and “Being” Learning Outcomes.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from fundamental physical and inorganic chemistry to understand how these can be applied to advanced materials for different applications. Students will develop a detailed understanding of how properties of materials can be controlled by tuning the synthesis procedure and how advanced characterisation methods can be used to help derive structure activity relationships. The module will also involve a large element of problem solving.

How the module will be assessed

Summative assessment: The module will be assessed by a 2 h written examination that will test the student’s knowledge gained from the lecture course (“Knowing” Learning Outcomes) and the ability to solve problems by integrating this knowledge with previously unseen information (“Acting” and “Being” Learning Outcomes).

The coursework will consist of 1 assessed workshop. This will allow the student to demonstrate his/her ability to use electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a short written report. Marks will reflect the extent to which students have met the module learning outcomes shown above.

Formative assessment: The lectures and tutorials will include problem solving examples to develop the skills necessary to achieve the “Acting” and “Being” Learning Outcomes.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2h) during the Resit Examination Period. 

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 80 Advanced Materials 2
Written Assessment 20 Written Assignments N/A

Syllabus content

Colloidal systems: This part of the module will focus on structure-activity relationships in colloidal systems relevant to important applications in industry and healthcare, plus advanced methods used for their characterisation. Topics will include: advanced characterisation techniques, structure activity relationships in surfactants, polymer solutions, polymer particle interactions, polymer surfactant interactions and a case study – colloids in drug delivery.

Synthesis of heterogeneous catalysts: This part of the module will focus on the synthesis of catalysts and supports. It will include case studies of different catalyst systems. Different synthesis methods will be introduced such as sol-gel, hard and soft templating, antisolvent precipitation to prepare bulk catalysts and supports. Methods of preparing supported catalysts will also be covered including impregnation, deposition-precipitation and the use of pre-formed sols.

Modelling nanoparticles:This part of the module will focus on nanoparticles and how they can be modelled. It will include mono and bimetallic nanoparticles, nanoparticle-support interactions and how these modify the structural and electronic properties and how the environment can change the functionality of nanoparticles.


CH3410: Advanced Magnetic Resonance Spectroscopy: Principles and Applications

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3410
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Damien Murphy
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Magnetic resonance techniques, including NMR and EPR, are extremely powerful tools for investigating the structure and dynamics of molecules. This module offers the student the opportunity to study the underlying physical principles of NMR and EPR in the solid state, and the surrounding magnetic interactions that determine the appearance of the experimental spectra. Coverage of conventional principles in magnetic resonance, showing how the resonance frequency of a nucleus (or electron) is affected not only by the applied field but also by the electronic environment and surrounding nuclei, will be presented to the students. A more advanced EPR technique called ENDOR, where EPR and NMR transitions are simultaneously monitored, will also be introduced in both liquid phase and solid phase conditions. Particular emphasis will be devoted to the analysis of NMR and EPR spectra in the solid state. The anisotropic interactions responsible for the broad and more complex spectral line shapes experienced in the solid state (compared to the isotropic profiles experienced in the liquid state) will be treated using a series of examples. The advanced methodology of angular selective ENDOR, used to analyse and extract structural information, for paramagnetic species in frozen solution, will also be treated.

On completion of the module a student should be able to

  • Understand the origin of the Zeeman interaction;
  • Understand the importance of spin angular momentum and the spin magnetic moment in magnetic resonance spectroscopy;
  • describe the behaviour of nuclear and electron spins in an applied magnetic field;
  • understand the role of spin angular momentum as the foundation stone in NMR and EPR;
  • describe the importance of magnetic interactions, namely spin-spin coupling, as a vital source of information; 
  • understand the nature of anisotropic interactions in the solid state, and how they dictate the shape of the spectra;
  • understand how various magnetic interactions including electron Zeeman interactions, zero field splitting, hyperfine interactions, nuclear Zeeman interactions, and quadrupole interactions, can also be extracted from the EPR spectrum;
  • know how dynamic, as well as structural, information can be accessed in the solid state, and understand the importance of the time-frame of the NMR techniques in dynamic studies;
  • discuss the approaches taken to record NMR spectra in solid state;
  • describe how the ENDOR technique is performed and the role of saturation and relaxation phenomena in acquiring ENDOR signals with optimal amplitudes;
  • describe how the angular selective ENDOR methodology is applied to study paramagnetic systems in the solid state.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will be delivered in 10 two-hour lectures, supplemented by 4 one-hour class tutorials.

Skills that will be practised and developed

On completion of the module a student should be able to:

  • link formal equations to observed NMR/EPR spectra;
  • interpret experimental observations in terms of the molecular and structural properties of the system;
  • select appropriate techniques for determination of structure in solution or solid state for a range of chemical situations;
  • assess the advantages/disadvantages of the different techniques for each particular purpose and chemical problem;
  • appreciate the steps involved in the analysis of modern magnetic resonance experiments;
  • understand how NMR/EPR may be used to study problems of general chemical interest;
  • use qualitative arguments to develop a theoretical description of magnetic resonance phenomena;
  • use quantitative measurements to verify or disprove theoretical models.

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%). The single assessed piece of open-book coursework, containing questions based on both the NMR and EPR components of the module, will be delivered during the course.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Written assignments N/A
Exam - Spring Semester 80 Advanced Magnetic Resonance Spectroscopy: Principles and Applications 2

Syllabus content

Foundations in Solid State NMR: This part of the course will provide an introduction to solid-state NMR spectroscopy, focusing initially on relevant theoretical background and experimental techniques. The discussion of background theory will highlight the significant differences between solid-state NMR and liquid-state NMR, focusing on the main anisotropic NMR interactions that are important in the solid state. The discussion of experimental strategies will then focus on the techniques for recording: (a) broad-line solid-state NMR spectra (in which the anisotropic NMR interactions are studied), and (b) high-resolution solid-state NMR spectra (in which the aim is to record narrow-line spectra that resemble those recorded in liquid-state NMR). The course will then build upon these foundations by discussing the applications of solid-state NMR to investigate structural and dynamic properties of solids, highlighting the scope and limitations of different types of solid-state NMR technique. Several recent examples of the application of solid-state NMR to solve problems in solid-state and materials chemistry will be presented. Students attending the course will emerge with an appreciation of the types of problem that can be tackled successfully by solid-state NMR, and the particular NMR technique (or combination of techniques) is most suitable for investigating each type of problem.

Foundations of liquid and solid state EPR & ENDOR: The basic principles underlying the EPR technique will be covered, including coverage of the form of the spin Hamiltonian for systems in the solid state. This will initially be treated for the liquid phase, before considering the more complex case of the solid state. Anisotropy of the g and A hyperfine tensors, and the role of symmetry as manifested in the g/A frame will then be presented to the students. The theory and applications of angular selective ENDOR, based on the angular dependency of the EPR spectra, will also be covered in the lectures. Examination of the profiles of EPR spectra in the solid state will then be covered. The lectures will then cover the theory of ENDOR, with particular emphasis on the saturation and relaxation pathways important in this technique. The role of angular selection as a means of determining structural information for paramagnetic centres in the solid state will then be given. Examples of systems with low g anisotropy (no hyperfine interaction) leading to powder ENDOR patterns, and subsequently axial g anisotropy and axial hyperfine, leading so ‘single crystal-like’ ENDOR patterns will then be investigated. The students will then appreciate the experimental approaches taken to obtain EPR and ENDOR spectra of paramagnetic centres in the solid state (primarily in frozen solution) and the general methodologies subsequently involved in the analysis and understanding of the experimental data. Numerous examples of how to interpret solid state EPR 7 ENDOR spectra will be covered during the course.


CH3411: Catalytic Materials for Green Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3411
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr David Willock
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module will cover the synthesis, characterisation and simulation of the catalytic materials that find applications in the Green Chemistry and energy sectors. The current trend in chemistry to reduce our dependence on fossil sources of carbon for chemicals and fuels is giving rise to a whole new set of challenges in catalysis. We will survey the synthesis of catalysts and applications that these materials are put to. We will also show how careful characterisation and simulation approaches can give a structure/activity level of understanding in heterogeneous catalysis that helps to design and optimise catalytic materials. 

On completion of the module a student should be able to

  • Understand the range of methodologies used in synthesising heterogeoneous catalytic material including pre- and post-treatments applied to enhance/control catalytic activity. 

  • Describe the control of surface features, material phases and compositions that can be achieved using a variety of synthetic approaches. 

  • Understand the characterisation methods used for heterogeneous catalytic materials and discuss the information which each method provides. 

  • Discuss the mechanisms of sample catalytic target reactions in the Green Chemistry and Energy sectors. 

  • Describe in situ measurements that are used to scope out elementary surface reactions during catalysis. 

  • Understand the main computational chemistry approaches used in the simulation of catalytic materials and catalysed reactions. 

  • Appreciate the use of computer simulation in establishing the electronic and geometric features of active sites on catalyst surfaces. 

  • Understand how computer simulation is applied to map out reaction energetics for key steps in heterogeneously catalysed reactions. 

  • Relate computational and experimental information on catalytic system structure and performance. 

How the module will be delivered

The module will be delivered through 10 x 2 hr lectures and 4 class tutorials leading into self-learning activities to enhance student understanding and skills in the areas covered by the module. Students will have the opportunity to explore these aspects through independent learning activities alongside the lectures presenting the required material. 

Skills that will be practised and developed

Students will have the opportunity to develop their critical analysis and problem solving skills, dealing with data from a variety of methods to come to a rounded understanding of catalyst structure, materials properties and mode of operation in key catalytic processes. They will also apply these skills to analyse examples drawn from the scientific literature. 

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%).  Coursework will be broken down into short, problem-based pieces of work covering different sub-topics with a single summative assessment following on from formative assessment tasks. 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Workshops N/A
Exam - Autumn Semester 80 Catalytic Materials for Green Chemistry 2

Syllabus content

The module will cover the synthesis of catalytic materials for Green Chemistry and energy sectors. The characterisation methods used to measure properties such as the solid phases present, the effective surface area of catalysts and spectroscopic inspection of working catalysts will be addressed. The main approaches to the computer simulation of catalytic materials will also be covered, with examples that integrate with the theme of Green Chemistry drawn from the literature. Reaction schemes will be presented and discussed based on calculated potential energy surfaces and the insights these given into the catalytic processes they represent. The overall aim of the module is to demonstrate how materials characterisation and simulation can help to inform a mechanistic understanding of heterogeneous catalysis for key reactions in Green Chemistry.  

 


CH3412: Supramolecular Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH3412
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader DR Timothy Easun
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The objective of this module is to reach an understanding of the nature and magnitude of the intermolecular dynamic interactions that provide the driving force for the association between molecules and/or ions induced by covalent and non-covalent bonding interactions in solution, solid-state and at interfaces. The current trend in modern chemistry is to go beyond the classical molecular approach to provide a deeper understanding of molecular organization at different scales in both artificial and biological systems. We will survey the most important engineering approaches toward the preparation of complex matter along with the main characterization techniques and exploitation approaches for engineering technological-relevant applications. By surfing through the most important examples, we will also show how careful programming of the simple molecular components one can reach higher level of complexity with such a structure/activity level of understanding to design functional supramolecular architectures featuring applications in organic chemistry, chemical biology, materials science and nanotechnology.


Once the basic principles have been covered, the course will move on to a discussion of principles and examples of solution, surface and solid-state self-assembled molecular species and extended molecular frameworks. Specifically, molecular cages, surface self-assembled networks and metal-organic frameworks will be covered, with examples of their sensing and storage applications, before moving on to increasingly complex molecular logic-gates and molecular machines that begin to mimic biological systems in their function. The relevant techniques and methods needed to understand the very fast and the very small will be reviewed.


Additionally, this course will go through the concepts of how nature exploits supramolecular chemistry to perform crucial biological events, such as nucleic acid- and protein- depending function and ion transport. Important biotechnological applications based on self-assembled peptides/DNA, streptavidin:biotin and antibody will be discussed.

Students have the opportunity to bring together all the concepts of the course in a group project designed to mimic real-world grant proposal systems, where each group is guided to produce a novel scientific proposal in the field of supramolecular chemistry.

On completion of the module a student should be able to

• Discuss the role of supramolecular chemistry in organic chemistry, chemical biology, materials science and nanotechnology.

• Explain non-covalent interactions, molecular recognition and self-assembly.

• Write short descriptions of some of the applications of supramolecular chemistry, including in dynamic covalent chemistry, materials chemistry (e.g. soft materials), biological systems and the construction of nanoscale entities.

• Describe in situ measurements that are used to study molecular interactions.

• Display extended comprehension of key chemical concepts and an in-depth understanding of complex matter.

• Adapt and apply fundamental methodology to the solution of unfamiliar problems and to technology relevant applications.

• Demonstrate critical awareness of advances at the forefront of the chemical science discipline interfacing with different disciplines.

 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Specifically the module will be delivered through a combination of short online videos on each topic, supported by workshop-like discussion and problem-solving sessions, and a series of workshops based around developing a novel research idea and pitching it to a panel of the students’ peers and the academics teaching on the module. The novel research idea will be developed in small groups. Each group will have the opportunity for peer-to-peer assessment both within and between groups, mimicking real grant application processes of collaboration and peer review. In past years, the group proposals that have been developed have typically been of a very high standard.

Skills that will be practised and developed

Students will have the opportunity to explore and develop their skills in supramolecular chemistry through independent learning activities (writing a scientific proposition) alongside the lectures presenting the required material. Students will have the opportunity to develop their critical analysis and problem solving skills, dealing with data and information from a variety of methods and sources to come to a rounded understanding of the key processes, methods and materials involved in supramolecular chemistry.  

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%).

Coursework will take the form of guided development of a scientific proposal pitch that mimics real grant funding processes and is assessed by a panel of the students’ peers and the academics teaching on the module.

The opportunity for reassessment in this module
Students failing this module may be asked to take an examination in the Resit Examination period.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 80 Supramolecular Chemistry 2
Written Assessment 20 Written assignments N/A

Syllabus content

The module will cover the principles of supramolecular chemistry including:


Basic concepts in self-assembly and self-organization, including a systems chemistry approach, thermodynamics and kinetics of host-guest processes along with the main characterization techniques; complexation of neutral molecules in aqueous solution and their technological applications - sensors and drug delivery; non-covalent interactions involving aromatic rings; hydrogen-, halogen- and chalcogen-bonding interactions; dynamic covalent bonds; supramolecular polymers; template effects & molecular self-assembly approach towards nanostructures in solutions (including molecular cages and inorganic nanotubes), on surfaces (2D networks and topology considerations) and in the solid-state; basic concepts of crystal engineering; MOFs (and COFs), gas storage, separation and sensing applications; the experimental techniques and methods used to understand both nanoscale and ultrafast chemistry critical to many supramolecular processes and materials; applications of molecular recognition in logic gates, including medical diagnostics, colorimetric and luminescent sensors; molecular machines, from simple catenanes and rotaxanes to more complex multi-station multi-stimuli responsive supramolecular systems, finishing with conceptual and functional links with biological supramolecular chemistry; basic concepts of molecular recognition in biology, including cell architecture, biomolecular interactions, structure of essential building units, lipids, DNA/RNA, protein, sugar; natural Ion Channels, including peptide-based ion change, cation/anion complexation, cross-membrane ion channel; biotechnological applications (e.g. artificial enzyme design, live cell imaging, cellular import/drug delivery) based on the concepts of supramolecular chemistry; particular examples include DNA-directed synthesis, streptavidin:biotin, self-assembled peptides and antibodies technology and anti-virus drug development.


CH4405: Advanced Techniques in Biophysical Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4405
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

In this module, the application of physical techniques and artificially modified biomolecules to problems in structure and mechanism in biological chemistry research will be discussed. Students will appreciate what information can be gained from each technique and learn how to plan experiments and interpret the resulting data for probing structure, dynamics and reactivity.

On completion of the module a student should be able to

  • decide which experimental techniques are most appropriate for solving problems in biological chemistry;
  • understand how chemical, physical and biological techniques can be combined to address complex problems;
  • understand how biophysical techniques are used to study interactions between biomacromolecules, and between small molecules and biomacromolecules;
  • decide which (bio)physical techniques are appropriate for the study of interactions.
  • interpret the results of biophysical interaction studies;
  • discuss previous knowledge of photo-chemistry in a biological context;
  • understand how to use NMR and X-ray crystallography to get structural information for protein-protein interactions and protein-small molecule interactions;
  • have an insight in enzyme catalytic mechanisms based on enzyme structure. 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

This module will be delivered in 10 two-hour lectures, supplemented by 3 1-hour class tutorials, covering different aspects of organic and biological chemistry. A series of lectures will introduce the methods that can be used to tackle problems in this area, analytical techniques involved and the theoretical background as well as any strengths or weaknesses associated with them. This will be further broadened and deepened in the class tutorials.

Skills that will be practised and developed

Solution of problems by application of knowledge from different areas of chemistry, physics and biology.

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%).

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 80 Advanced Techniques in Biophysical Chemistry 2
Written Assessment 20 Advanced Techniques in Biophysical Chemistry N/A

Syllabus content

Spectroscopic techniques

Principles of UV/Vis, fluorescence, FRET, circular dichroism, vibrational circular dichroism spectroscopies as used in biophysical studies. The use of temperature-dependent spectroscopy to obtain thermodynamic data. Data acquisition and interpretation.

 

Solution calorimetric techniques

DSC and ITC. Data acquisition and interpretation.

 

Other techniques

Further biophysical techniques, including surface plasmon resonance (SPR); SPR instrumentation; SPR methods for determining equilibrium constants and kinetics; biolayer interferometry; SwitchSENSE; Mass spectrometry for study of biomolecules; electrochemical techniques and other modern techniques in biophysical chemistry.

Data analysis

Applications of these techniques to the study of biomolecular structure and interactions, including data analysis and estimation of error margins.

Light-responsive molecules; applications of photo-active proteins for biological and medical problems; introduction of unnatural amino acids; bioorthogonal reactions for protein labelling.

Application of 1D and multi-dimensional Nuclear Magnetic Resonance (NMR) for molecular interactions; Introduction to X-ray crystallography for acquiring atomic details of biomolecular structures; computation based on reliable structure information; molecular modelling of proteins/peptides and molecular dynamics simulations. Introduction to protein engineering; rationale for engineering proteins and introduction to protein engineering strategies; mutagenesis, protein libraries. 


CH4408: Modern Catalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4408
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jennifer Edwards
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module consists of lectures and class tutorials that will develop many of the fundamental concepts in catalysis, and show how they can be applied to some of the major challenges in chemistry, including:

·       Environmental protection (through control of NOx, VOC and CO emissions)

·       Using catalysis to generate clean energy

·       Upgrading low-value and waste products

·       Fine and bulk chemical synthesis

·       Replacing supply-limited precious metal catalysts by less rare materials

The content will draw strongly on the complementary fields of nanoscience, solid-state chemistry, surface science, organometallic chemistry, and synthetic organic chemistry. 

On completion of the module a student should be able to

·       Relate catalyst structure to surface reactivity

·       Explain relevant theory such as electronic metal-support interaction

·       Compose hypotheses and propose detailed reaction mechanisms for homogeneous reactions

·       Demonstrate understanding of bimetallic catalysis systems, and how these affect substrate conversion and product selectivity

Appreciate and understand how ligand design enables better chemo-, regio- and stereo-control in homogeneous catalysis

·       Propose original catalytic solutions to real-world problems

More specifically:

Knowing (these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of the application of heterogeneous and homogeneous catalysts for a range of modern processes and reactions.
  • Demonstrate understanding of structure, function and activity of heterogeneous and homogeneous catalysts.
  • Describe the fundamental principles and mechanisms of various catalysts.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Evaluate experimental data from catalyst performance and relate this to catalyst characteristics.
  • Propose mechanisms for a range of catalysed transformations covering a wide range of chemistry.
  • Propose key catalyst characteristics to effectively catalyse a wide range of reactions that are important for modern processes.

Being (Performance in this area will enable students to achieve more than a basic pass):

  • Critically assess data relating to catalyst performance, communicating key concepts and characteristics, and suggest potential catalysts for unseen reactions.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

This module consists of 10 lectures (each 2 hours) and 4 interactive sessions (1 hour class tutorials).  The lectures will cover the 4 main themes that are listed under Syllabus Content.  The class tutorials will comprise analysis of research publications.   

Skills that will be practised and developed

The skills acquired will prepare the student for the application of the principles of ‘green catalysis’.

  • Catalyst evaluation: Assessing the advantages and limitations of emergent catalysts and catalytic technologies
  • Catalyst design: Selecting the components of high-performance catalysts that can be regenerated and recycled
  • Process optimisation: Proposing strategies for optimising the performance (rate, selectivity, durability) of catalysts and catalytic reactors

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%). 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Coursework N/A
Exam - Spring Semester 80 Modern Catalysis 2

Syllabus content

The syllabus will cover 3 main themes:

(i)           Catalysts for environmental protection -  This module concentrates mainly on treatment of emissions from stationary sources, as well as water purification. There is particular emphasis on the fundamental aspects of the chemistry, in respect to catalyst preparation, microscopic, macroscopic and surface structure, and probing the catalytic mechanism.

(ii)        Homogeneous catalysis in the 21stcentury  - This part of the module considers how established homogeneous catalytic systems can be improved in terms of both cost and environmental impact.  In particular, application of the principles of ‘green catalysis’ will be emphasised with regard to the nature of the catalyst, the chemical process itself and greener alternatives to established materials.

(iii)        Grand challenges for catalysis –Fundamental catalyst studies can be translated to technology and process improvements, where lab scale discoveries are exploited on a commercial level, improving process efficiency using less toxic catalyst materials. Examples of novel production routes of fine chemicals, and processing of waste streams to value added chemicals will be illustrated. .


CH4409: Applications of Advanced Spectroscopic Methods

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH4409
External Subject Code 101050
Number of Credits 10
Level L7
Language of Delivery English
Module Leader PROFESSOR Philip Davies
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Spectroscopy is one of the central pillars of chemistry, providing essential information on the reactants, products and critically, intermediates, involved in every chemical reaction studied. In this module, we discuss applications of spectroscopy across a very broad range of fields with a particular emphasis on interfacial and atmospheric processes where Cardiff has particular expertise. The module describes some aspects of the cutting edge of research being undertaken in the School and discusses the unique tools being exploited at Cardiff to investigate these areas. 

On completion of the module a student should be able to

  • Use properties of electronic potential energy surfaces to account for dynamical outcomes of chemical reactions. 

  • Evaluate scenarios in which the Born-Oppenheimer approximation breaks down, and how that affects reaction outcomes. 

  • Demonstrate critical awareness and understanding of experimental techniques for probing gas phase spectroscopy and reaction dynamics. 

  • Demonstrate critical awareness and understanding of experimental methods of determining surface structural and spectroscopic information.  

  • Systematically understand key aspects of surface structure notation and demonstrate its application in new situations. 

  • Demonstrate critical awareness of the problems inherent in obtaining information from surfaces under ambient conditions, and of the techniques being employed to address these problems. 

  • Interpret and critically evaluate data acquired from a range of surface sensitive spectroscopies and microscopies. 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will be delivered in 10 two-hour lectures, supplemented by 4 one-hour class tutorials.

Skills that will be practised and developed

Please see Learning Outcomes.

How the module will be assessed

Summative assessment will consist of two parts: 

  • One two-hour exam consisting of three compulsory questions reflecting the three elements of the course: gas phase dynamics, UHV surface science and surface spectroscopy under ambient conditions. 

 

  • One piece of written coursework which will take approximately 2 hours to complete and will consist of a set of questions from across the module syllabus.  

Formative Assessment 

  • For each of the three segments of the course, a worksheet of questions will be issued and discussed at a scheduled “tutorial”. 

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

Resit examination  

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Written Assignments N/A
Exam - Spring Semester 80 Applications of Advanced Spectroscopic Methods 2

Syllabus content

Gas phase spectroscopy and dynamics 

  • Potential energy surfaces governing the outcomes of ground state reaction dynamics  

  • To and from the Polanyi rules 

  • Potential energy surfaces governing the outcomes of excited state dynamics  

  • Beyond the Born-Oppenheimer approximation 

  • Spectroscopic probes for gas phase chemical reaction dynamics  

  • The advantages offered by the simplicity of gas phase measurements 

  • Advanced spectroscopic techniques for state-selective chemical detection 

  • Increasing the complexity to reduce the uncertainty 

  • Extensions to the solution phase and beyond…  

  • Can we extend what we know into more complex environments? 

Fundamental principles of interface spectroscopy and microscopy 

  • Fundamental limitations of spectroscopy at interfaces and methods of addressing them 

  • Advanced experimental methods for exploring interface science 

  • Surface structures and conventions for describing them 

  • Experimental methods for exploring surface structure 

  • The unique advantages and applications of synchrotron light sources for probing interface environments 

  • XPS, XAFS and real-time “operando” measurements applied to metallic and oxide catalytic surfaces in situ 


CH7401: One Semester Project for Exchange Students

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH7401
External Subject Code 100417
Number of Credits 60
Level L7
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module is only available to exchange students.  A student taking this module will gain experience of original research, and have the opportunity to put into safe practice the previous training in techniques and methods of chemistry, and to produce a dissertation to a professional standard including review of appropriate literature.

On completion of the module a student should be able to

  1. describe in detail the chemistry of the chosen topic, including background information from the literature and new results;
  2. explain the chemistry underlying the chosen project.

Skills that will be practised and developed

Intellectual skills

On completion of the module the student will be able to show a detailed and advanced mastery of a specific topic at the research frontier level.

Chemistry–specific skills

On completion of the module the student will be able to:

  1. plan and carry out an original investigation in a topic from any part of practical or theoretical chemistry;
  2. select source literature and place it within the context of the project, with critical assessment of preceding work;
  3. record all working notes in an appropriate manner, with reference to risk and hazard where applicable;
  4. plan and compose a detailed report in standard format on all aspects of the project.

Transferable skills

On completion of the module the student will be able to present and defend a case following detailed study.

How the module will be assessed

Assessment will be based both on performance in the laboratory and the quality of the written report.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

This module consists of one supervised research project spread over a single semester, in any suitable area of chemistry. The work will include new studies, a literature survey, and preparation of a project report.

Topics will normally involve practical laboratory work, but projects with a large theoretical component are also possible, in appropriate areas.


CH7401: One Semester Project for Exchange Students

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH7401
External Subject Code 100417
Number of Credits 60
Level L7
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Spring Semester
Academic Year 2021/2

How the module will be delivered

The student will undertake a project in a research laboratory under the supervision of a member of academic staff.  The results will be presented in a written report.

Assessment Breakdown

Type % Title Duration(hrs)

CH8401: Long Project for Exchange Students

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8401
External Subject Code 100417
Number of Credits 120
Level L7
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module is only available to exchange students.  A student taking this module will gain experience of original research, and have the opportunity to put into safe practice the previous training in techniques and methods of chemistry, and to produce a dissertation to a professional standard including review of appropriate literature.

On completion of the module a student should be able to

a) describe in detail the chemistry of the chosen topic, including background information from the literature and new results;

b) explain the chemistry underlying the chosen project.

How the module will be delivered

The student will undertake a project in a research laboratory under the supervision of a member of academic staff.  The results will be presented in a written report.

Skills that will be practised and developed

Intellectual skills

The student will be able to show a detailed and advanced mastery of a specific topic at the research frontier level.

Chemistry –specific skills

The student will be able to:

a) plan and carry out an original investigation in a topic from any part of practical or theoretical chemistry;

b) select source literature and place it within the context of the project, with critical assessment of preceding work;

c) record all working notes in an appropriate manner, with reference to risk and hazard where applicable;

d) plan and compose a detailed report in standard format on all aspects of the project.

Transferable skills

The student will be able to present and defend a case following detailed study.

How the module will be assessed

Assessment will be based both on performance in the laboratory and the quality of the written report.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

This module consists of one supervised research project spread over a full academic year, in any suitable area of chemistry. The work will include new studies, a literature survey, and preparation of a project report. Topics will normally involve practical laboratory work, but projects with a large theoretical component are also possible, in appropriate areas.


CH8402: Frontiers in Ligand Design and Coordination Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8402
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Benjamin Ward
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module will focus on the structure and design of ligands in the development of functional metal complexes.  Three areas will be covered, representing a cross section of pertinent problems in this area, these will be a) the development of catalysts based upon s and f block metals; b) the study of ligand dynamics and their influence on the structure and activity of metal complexes; and c) the stoichiometric and catalytic reactions of p-block elements.  The module will cover the synthesis of targeted ligand precursors, the coordination chemistry of these ligands, and their influence on specific types of reactivity.  Attention will be given to the analysis of structure-activity relationships.

On completion of the module a student should be able to

Knowledge

  • Show an awareness of the electronic properties of the s, p, d, and f block metals.
  • Show an awareness of how ligand structure influences the structure of metal complexes.
  • Appreciate the reactivity of metal complexes, and how this can be influenced by changes in the supporting ligands.
  • Identify structure-activity relationships in coordination complexes, particularly focussing on ligand structure and coordination geometry vs. reactivity.

Understanding

  • Relate the electronic structure of metals to the observed reactivity of metal complexes.
  • Understand the properties of ligands, and how design features can be used to control the properties of metal complexes.
  • Understand the dynamic nature of many metal complexes, and relate this to observed reactivity patterns.

How the module will be delivered

This module will be delivered in 10 two-hour lectures, supplemented by 4 1-hour class tutorials, and consists of three distinct blocks, each covering a different aspect of advanced ligand design and coordination chemistry. Each block will consist of lectures supported by an assessed piece of coursework.  The three blocks will mirror the three sections described above: (a) the development of catalysts based upon s and f block metals; (b) the study of ligand dynamics and their influence on the structure and activity of metal complexes; and (c) the stoichiometric and catalytic reactions of p-block elements .

Skills that will be practised and developed

Ability to analyse and review the details of ligand design and coordination chemistry, and relate these concepts to physical and chemical properties.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The applications of ligand design and coordination chemistry to a range of areas, including catalysis and bioinorganic chemistry, with an emphasis on the ability of controlling the properties and reactivity of metal complexes by ligand design.

The properties of d0metals in polymerisation catalysis

A detailed mechanistic understanding of the properties and reactivity of d0metal alkyl and alkyl cations will be discussed.  These complexes have most widely studied in the context of alkene polymerisation, and this type of reactivity will be used to exemplify the reactivity of d0complexes.  The level of detail moves on from that covered in Year 3, encompassing the catalyst structures required for the production of stereospecific polymers.  This area will also cover the use of lanthanides in polymerisation catalysis, as well as the polymerisation of cyclic esters, commonly used as biodegradable polymers.

Heterofunctionalisation catalysis

The role of d0metal complexes as catalysts for a range of organic transformations will be discussed, with particular focus on hydroamination, hydrogenation, hydrosilylation, hydrophosphination, and hydroboration.  A particular focus will be given to looking at the mechanisms of these reactions, for which there are less reaction steps possible (e.g. oxidative addition is precluded).

The applications of alkaline earth metals in catalysis

The advent of the alkaline earth metals, particularly Mg and Ca, for catalytic processes will be discussed, including their role in hydroamination, hydrosilylation, and hydrogenation catalysis.  The scope and limitations, as well as catalytic reaction mechanisms will be covered.

N-heterocyclic carbenes

- Introduction to N-Heterocyclic Carbenes (NHC) as ligands and their complexes with transition metals, providing knowledge of the routes to their synthesis as well as on their structure, reactivity and electronic/steric properties. The scope and advantages of metal NHC compounds and their application in catalysis.

Cyclometalated compounds

- Cyclometalated metal complexes (with C,N, C,N,N, and C,N,C ligands) with emphasis on the synthesis and reactivity, as well as on ligand design to fine tune their chemico-physical properties. Examples of Au(III) cyclometalated complexes synthesis and applications.

p-Block organometallics

Introduction to p-block organometallics, including structure and reactivity

Introduction to frustrated Lewis pairs (FLPs), and their role in catalysis


CH8403: Bio-imaging Applications of Coordination Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8403
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Simon Pope
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module consists of three main topics associated with the application of inorganic coordination compounds to biological and biomedical imaging: optical, magnetic resonance and radioimaging will be covered. The module will provide a brief technical background to each of the imaging modalities and then focus upon the use and application of metal coordination compounds in each. Aspects of synthesis, spectroscopic characterisation and molecular design will be described, and the ability to rationalise the relationship between complex structure and function (including the biological context) will be a fundamental focus.

On completion of the module a student should be able to

Knowledge

  • know the fundamental concepts and principles that underpin optical imaging, magnetic resonance imaging and radioimaging via SPECT and PET techniques.
  • understand the concepts that drive the ligand design and choice of metal ion for a given imaging application
  • know the synthetic pathways to the target species, and spectroscopic techniques required for elucidating the key physical properties of the imaging agents.
  • know the key methodologies for ensuring biocompatibility and complex stability in vitro and in vivo.

Understanding

  • understand how spectroscopic techniques can be used to underpin the design of imaging agents.
  • understand the pros and cons of different classes of metal complex species to a given imaging technique
  • appreciate the biological implications and restrictions associated with the different imaging modalities.

How the module will be delivered

This module will be delivered in 10 two-hour lectures, supplemented by 4 1-hour class tutorials, and consists of three distinct blocks, each covering a different imaging modality and the type of metal complex that can be applied to it.  A series of lectures will introduce these topics. Three workshops will be used to introduce students to the state-of-the-art via the primary literature.

Skills that will be practised and developed

Ability to rationalise ligand structure, metal complex physical properties, biocompatibility and subsequent applications to a given imaging technique.

The engagement with the primary literature and an ability to scientifically critique published material will be developed.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

 

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Optical imaging using Luminescence

Background on confocal fluorescence microscopy for cellular imaging

Background on photophysics – Stokes shift, Jablonski diagram, time resolved vs steady state measurements,  quenching pathways, types of emission, tuning emission through ligand design.

Types of TM-based lumophore including descriptions of ligand design, photophysics and applications to imaging and biocompatibility

                  - d6 Ru(II), Os(II), Re(I), Ir(III)

                  - d8 Pt(II)

                  - d10 Au(I)

Types of Ln(III)-based lumophore including descriptions of ligand design, photophysics and applications to imaging and biocompatibility

                  - visible emission using Eu(III) and Tb(III)

                  - near-IR emission using Nd(III) and Yb(III)

Magnetic Resonance Imaging and Contrast Agents

Background on magnetic resonance imaging. The history and the basic principles of the experiment.

Background on the fundamental properties and design of T1 and T2 contrast agents.

Types of complexes used for T1 contrast- lanthanide, transition metal and organic molecules.

Types of complexes used for T2 contrast- lanthanides and transition metal clusters.

Using CEST and PARACEST for imaging.

Assessing new contrast agents –solubility, stability and the NMRD.

Dual mode imaging and the theranostic approach.

Gamma Radio-Imaging via SPECT and PET

Background to gamma imaging – physical basis of the techniques, data capture and imaging
Single Photon Emission Tomography (SPECT)
Positron Emission Tomography (PET) -
general properties of PET/SPECT isotopes, half lives, imaging resolution, biological matching

Background to functional imaging vs. structural imaging –
organ perfusion imaging, inflammation imaging, bone imaging (SPECT)
biologically active PET probes (FDG, F-DOPA, etc.)

Ligand design for SPECT and PET isotopes and metal complexes –
Tc complexes for SPECT
Ga, Cu, Zr, Y complexes in PET


CH8404: Asymmetric Synthesis of Pharmaceuticals and Natural Products (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8404
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Thomas Wirth
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module consists of a range of examples exposing the students to sophisticated methods in stereoselective synthesis. Building on previous knowledge, advanced methods for stereocontrol in total synthesis, preparation of enantiomerically pure drug molecules, development of stereoselective rearrangement processes as well as the introduction of various enabling technologies will be the main focus of this module. Throughout, the ability to extract stereochemically relevant information from complex syntheses will be a major focus.

On completion of the module a student should be able to

Knowledge

  • Appreciate the range of synthetic methods available to prepare enantiomerically pure molecules.
  • Know the strategies and reagents required to generate and implement new stereochemical elements within target-oriented syntheses.
  • Identify key problems in both small-scale academic synthesis and large scale industrial synthesis of stereochemically pure compounds.
  • Identify different reaction technology equipment and summarise the key criteria to consider before using it.

Understanding

  • Understand the principles and strategies of stereoselective alkene functionalization.
  • Understand main principles in the use of enabling technologies and related industrial issues together with application to target molecules.
  • Recognize where organocatalysis can be applied in synthesis and which strategies in this area are available.
  • Explain when alternative tools and techniques may offer significant benefit to a desired reaction outcome.

How the module will be delivered

This module will be delivered in 10 two-hour lectures, supplemented by 4 1-hour class tutorials, and consists of three blocks, each covering a different aspect of asymmetric synthesis. An initial set of lectures will be used to revise already known principles and reactions and introduce novel methods that can be used to tackle certain problems in asymmetric synthesis together with their theoretical background and any strengths or weaknesses associated with them. These will be followed by three units in which such methods are applied to chemical problems.

Skills that will be practised and developed

Ability to analyse stereochemical problems and provide synthetic solutions.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Alkene Functionalisations

Introduction to advanced asymmetric synthesis. Stereoselective functionalisations of double bonds: Briefly revising Sharpless AE and ADH, Jacobsen (year 3), then introduction of other electrophilic reagents including selenium- and iodine-based compounds.  Applications in total synthesis and the synthesis of bioactive compounds will be discussed.

Enabling Tools for Organic Synthesis

As synthesis moves in to the modern era so too does the way in which chemists can conduct chemistry. This part of the course introduces the technical considerations needed for using existing and futuristic synthesis tools such as microwave reactors, photochemical reactors, electrochemistry and continuous flow chemistry. Important factors are being considered when conducting reactions using these methods, there will also be a strong focus on the types of synthetic chemistry suited to these modes.

Organocatalysis

Organocatalysis is defined as the use of a sub-stoichiometric amount of an organic molecule to accelerate the rate of a chemical reaction. This part will serve as an introduction to the diverse and exciting field of organocatalysis and will specifically cover: a historical perspective; benefits and limitations; catalyst synthesis; covalent and non-covalent organocatalytic activation modes; selectivity (regio-, diastereo- and enantiocontrol); applications within industry; applications towards the synthesis of biologically active compounds.


CH8405: Advanced Techniques in Biophysical Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8405
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

In this module, the application of physical techniques and artificially modified biomolecules to problems in structure and mechanism in biological chemistry research will be discussed. Students will appreciate what information can be gained from each technique and learn how to plan experiments and interpret the resulting data for probing structure, dynamics and reactivity.

On completion of the module a student should be able to

  • decide which experimental techniques are most appropriate for solving problems in biological chemistry;
  • understand how chemical, physical and biological techniques can be combined to address complex problems;
  • understand how biophysical techniques are used to study interactions between biomacromolecules, and between small molecules and biomacromolecules;
  • decide which (bio)physical techniques are appropriate for the study of interactions.
  • interpret the results of biophysical interaction studies;
  • discuss previous knowledge of photo-chemistry in a biological context;
  • understand how to use NMR and X-ray crystallography to get structural information for protein-protein interactions and protein-small molecule interactions;
  • have an insight in enzyme catalytic mechanisms based on enzyme structure.  

How the module will be delivered

This module will be delivered in 10 two-hour lectures, supplemented by 3 1-hour class tutorials, covering different aspects of organic and biological chemistry. A series of lectures will introduce the methods that can be used to tackle problems in this area, analytical techniques involved and the theoretical background as well as any strengths or weaknesses associated with them. This will be further broadened and deepened in the class tutorials.

Skills that will be practised and developed

Solution of problems by application of knowledge from different areas of chemistry, physics and biology.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Spectroscopic techniques

Principles of UV/Vis, fluorescence, FRET, circular dichroism, vibrational circular dichroism spectroscopies as used in biophysical studies. The use of temperature-dependent spectroscopy to obtain thermodynamic data. Data acquisition and interpretation.

Solution calorimetric techniques

DSC and ITC. Data acquisition and interpretation.

Other techniques

Further biophysical techniques, including surface plasmon resonance (SPR); SPR instrumentation; SPR methods for determining equilibrium constants and kinetics; biolayer interferometry; SwitchSENSE; Mass spectrometry for study of biomolecules; electrochemical techniques and other modern techniques in biophysical chemistry.

Data analysis

Applications of these techniques to the study of biomolecular structure and interactions, including data analysis and estimation of error margins.

Application of 1D and multi-dimensional Nuclear Magnetic Resonance (NMR) for molecular interactions; Introduction to X-ray crystallography for acquiring atomic details of biomolecular structures; computation based on reliable structure information. Introduction to protein engineering; rationale for engineering proteins and introduction to protein engineering strategies; mutagenesis, protein libraries. 


CH8406: Molecular Modelling (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8406
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Peter Knowles
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module exposes students to the range of computational methods that can be applied to diverse chemical problems, from the structure and property of molecules to chemical thermodynamics, kinetics and reactivity. Methods for describing molecules, ranging from quantum chemical and molecular orbital methods for relatively small molecules to atomistic simulation of larger, more complex systems will be discussed. Throughout, the ability to extract chemically relevant properties from molecular modelling experiments will be a major focus.

On completion of the module a student should be able to

Knowledge

  • Appreciate the range of modelling methods available to tackle chemical problems.
  • Know the fundamentals of theories underpinning such methods.
  • Identify the key results obtained from calculations, and interpret these with regard to the physics/chemistry of the problem.

Understanding

  • Realise the strengths and limitations of various modelling methods for tackling chemical problems.
  • Understand the scope of particular methods, appreciate the errors involved and how to estimate and control such errors
  • Appreciate the trade-off between accuracy and computational resources.

How the module will be delivered

This module consists of four distinct blocks, each covering a different aspect of molecular modelling, delivered through five hours of lectures, and supplemented by class tutorials.

Skills that will be practised and developed

Ability to analyse and critically assess various approaches to computational simulation of chemical systems.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

A selection of applications across the spectrum of molecular modelling techniques, including the structure and properties of molecules and their potential energy surfaces, chemical energetics and thermodynamics, chemical reactivity and kinetics.

Molecular Electronic Structure

Correlated wavefunction and density-functional methods; electromagnetic properties; excited states; intermolecular interactions

Model Force Fields

Parameterised forms for bonded interactions; functional forms and methods for parameterisation; specifics for non-bonded interactions: charges, multipoles, Leonard-Jones & Buckingham potentials; application to organic and inorganic systems

Electronic Structure for Catalysis Applications

Hartree-Fock and Density-Functional theories for periodic solids; molecular and dissociative adsorption

Molecular Dynamics

Fundamentals of Molecular Dynamics; Born-Oppenheimer, Ehrenfest and Car-Parrinello dynamics; time propagation algorithms; periodic boundary conditions; radial distribution functions; thermodynamics of ensembles; examples of applications


CH8407: Advanced Materials (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8407
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module aims to develop an understanding of the synthesis, characterization, simulation and applications of specific advanced materials in the modern chemical environment.

The course will cover modelling nanoparticles; colloid systems in industry and healthcare; heterogeneous catalysis with nanoparticles and bulk catalysts; and the synthesis and characterisation of these advanced materials.

On completion of the module a student should be able to

Knowing(these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of different methods for synthesising advanced materials
  • Describe different techniques that can be for advanced materials characterization
  • Explain the influence of the structure on the properties of different advanced materials.
  • Understand the benefits and limitations of molecular modelling in probing material properties.
  • Demonstrate some appreciation for the important factors in formulating a new colloidal product and understand the functional limitations on materials used for drug delivery compared to alternative applications.

Acting(Performance in this area will enable students to achieve more than a basic pass):

  • Identify the key methods for the characterisation of advanced, including their applicability and limitations.
  • Understand and predict key properties of materials based on characterisation data.
  • Predict the effect different external factors will have on the structure and properties of advanced materials.

Being(Performance in this area will enable students to achieve more than a basic pass):

  • Link synthetic methods for advanced materials with their properties and activity for different processes.
  • Link desired observables with appropriate simulation methods.
  • Design characterization plans to determine key performance indicators for advanced materials.

How the module will be delivered

The module will consist of 10 × 2 hour lectures that will introduce the topics laid out in the syllabus that address the “Knowing” Learning Outcomes, while examples presented will show students how they may also demonstrate their achievement of the “Acting” and “Being” Learning Outcomes.

Students will be expected to supplement these lectures with independent research of texts, specialist reviews and peer-reviewed literature.

Tutorials (4 × 1 h) will be used to supplement the lecture material, go through worked examples, enhance problem-solving skills and develop the skills necessary to achieve the “Acting” and “Being” Learning Outcomes.

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from fundamental physical and inorganic chemistry to understand how these can be applied to advanced materials for different applications. Students will develop a detailed understanding of how properties of materials can be controlled by tuning the synthesis procedure and how advanced characterisation methods can be used to help derive structure activity relationships. The module will also involve a large element of problem solving.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Colloidal systems: This part of the module will focus on structure-activity relationships in colloidal systems relevant to important applications in industry and healthcare, plus advanced methods used for their characterisation. Topics will include: advanced characterisation techniques, structure activity relationships in surfactants, polymer solutions, polymer particle interactions, polymer surfactant interactions and a case study – colloids in drug delivery.

Synthesis of heterogeneous catalysts: This part of the module will focus on the synthesis of catalysts and supports. It will include case studies of different catalyst systems. Different synthesis methods will be introduced such as sol-gel, hard and soft templating, antisolvent precipitation to prepare bulk catalysts and supports. Methods of preparing supported catalysts will also be covered including impregnation, deposition-precipitation and the use of pre-formed sols.

Modelling nanoparticles:This part of the module will focus on nanoparticles and how they can be modelled. It will include mono and bimetallic nanoparticles, nanoparticle-support interactions and how these modify the structural and electronic properties and how the environment can change the functionality of nanoparticles.


CH8408: Modern Catalysis (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8408
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jennifer Edwards
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module consists of lectures and class tutorials that will develop many of the fundamental concepts in catalysis, and show how they can be applied to some of the major challenges in chemistry, including:

·       Environmental protection (through control of NOx, VOC and CO emissions)

·       Using catalysis to generate clean energy

·       Upgrading low-value and waste products

·       Fine and bulk chemical synthesis

·       Replacing supply-limited precious metal catalysts by less rare materials

The content will draw strongly on the complementary fields of nanoscience, solid-state chemistry, surface science, organometallic chemistry, and synthetic organic chemistry. 

On completion of the module a student should be able to

Relate catalyst structure to surface reactivity

·       Explain relevant theory such as electronic metal-support interaction

·       Compose hypotheses and propose detailed reaction mechanisms for homogeneous reactions

·       Demonstrate understanding of bimetallic catalysis systems, and how these affect substrate conversion and product selectivity

Appreciate and understand how ligand design enables better chemo-, regio- and stereo-control in homogeneous catalysis

·       Propose original catalytic solutions to real-world problems

More specifically:

Knowing (these are things that all students will need to be able to do to pass the module):

  • Demonstrate awareness of the application of heterogeneous and homogeneous catalysts for a range of modern processes and reactions.
  • Demonstrate understanding of structure, function and activity of heterogeneous and homogeneous catalysts.
  • Describe the fundamental principles and mechanisms of various catalysts.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Evaluate experimental data from catalyst performance and relate this to catalyst characteristics.
  • Propose mechanisms for a range of catalysed transformations covering a wide range of chemistry.
  • Propose key catalyst characteristics to effectively catalyse a wide range of reactions that are important for modern processes.

Being (Performance in this area will enable students to achieve more than a basic pass):

Critically assess data relating to catalyst performance, communicating key concepts and characteristics, and suggest potential catalysts for unseen reactions.

How the module will be delivered

This module consists of 10 lectures (each 2 hours) and 4 interactive sessions (1 hour class tutorials).  The lectures will cover the 4 main themes that are listed under Syllabus Content.  The class tutorials will comprise analysis of research publications.   

Skills that will be practised and developed

The skills acquired will prepare the student for the application of the principles of ‘green catalysis’.

  • Catalyst evaluation: Assessing the advantages and limitations of emergent catalysts and catalytic technologies
  • Catalyst design: Selecting the components of high-performance catalysts that can be regenerated and recycled
  • Process optimisation: Proposing strategies for optimising the performance (rate, selectivity, durability) of catalysts and catalytic reactors

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The syllabus will cover 3 main themes:

(i)           Catalysts for environmental protection -  This module concentrates mainly on treatment of emissions from stationary sources, as well as water purification. There is particular emphasis on the fundamental aspects of the chemistry, in respect to catalyst preparation, microscopic, macroscopic and surface structure, and probing the catalytic mechanism.

(ii)        Homogeneous catalysis in the 21stcentury  - This part of the module considers how established homogeneous catalytic systems can be improved in terms of both cost and environmental impact.  In particular, application of the principles of ‘green catalysis’ will be emphasised with regard to the nature of the catalyst, the chemical process itself and greener alternatives to established materials.

(iii)        Grand challenges for catalysis –Fundamental catalyst studies can be translated to technology and process improvements, where lab scale discoveries are exploited on a commercial level, improving process efficiency using less toxic catalyst materials. Examples of novel production routes of fine chemicals, and processing of waste streams to value added chemicals will be illustrated. 


CH8409: Applications of Advanced Spectroscopic Methods (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8409
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader PROFESSOR Philip Davies
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Spectroscopy is one of the central pillars of chemistry, providing essential information on the reactants, products and critically, intermediates, involved in every chemical reaction studied. In this module, we discuss applications of spectroscopy across a very broad range of fields with a particular emphasis on interfacial and atmospheric processes where Cardiff has particular expertise. The module describes some aspects of the cutting edge of research being undertaken in the School and discusses the unique tools being exploited at Cardiff to investigate these areas.

On completion of the module a student should be able to

  • use properties of electronic potential energy surfaces to explain dynamical outcomes of chemical reactions
  • be able to describe and understand basic scenarios in which the Born-Oppenheimer approximation breaks down, and how that effects reaction outcomes
  • be able to detail several experimental techniques for probing gas phase spectroscopy and reaction dynamics
  • appreciate the fundamental principles of interface spectroscopy & microscopy
  • describe surface structures and discuss methods of determining them
  • interpret data acquired from a range of surface sensitive spectroscopies and microscopies
  • understand how synchrotron radiation is generated and the significance of using tuneable wavelengths of light from the synchrotron.
  • understand various enhanced mechanisms of Raman spectroscopy applied to adsorbates.
  • know the surface selection rules and their uses.

How the module will be delivered

The module will be delivered in 10 two-hour lectures, supplemented by 4 one-hour class tutorials.

Skills that will be practised and developed

Please see Learning Outcomes.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Gas phase spectroscopy and dynamics

  • Potential energy surfaces governing the outcomes of ground state reaction dynamics
    • To and from the Polanyi rules
  • Potential energy surfaces governing the outcomes of excited state dynamics
    • Beyond the Born-Oppenheimer approximation
  • Spectroscopic probes for gas phase chemical reaction dynamics
    • The advantages offered by the simplicity of gas phase measurements
    • Advanced spectroscopic techniques for state-selective chemical detection
    • Increasing the complexity to reduce the uncertainty
  • Extensions to the solution phase and beyond…
    • Can we extend what we know into more complex environments?

Fundamental principles of interface spectroscopy and microscopy

  • Fundamental limitations of spectroscopy at interfaces and methods of addressing them
  • Advanced experimental methods for exploring interface science
  • Surface structures and conventions for describing them
  • Experimental methods for exploring surface structure
  • The unique advantages and applications of synchrotron light sources for probing interface environments
  • EXAFS, and real-time “operando” measurements applied to metallic and oxide catalytic surfaces in situ

Vibrational spectroscopy at surfaces and interfaces

  • Fundamentals of Raman spectroscopy, including its advantages for probing heterogeneous catalytic processes
  • Enhanced Raman Spectroscopy for overcoming conventional limitations, including resonance-enhanced, surface-enhanced and tip-enhanced Raman spectroscopies
  • Case studies of Raman spectroscopy in heterogeneous catalysis: collection of in situ data; mechanistic studies; restructuring phenomena; probing aqueous phase chemistry

CH8410: Advanced Magnetic Resonance Spectroscopy: Principles and Applications (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8410
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Kenneth Harris
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Magnetic resonance techniques, including NMR and EPR, are extremely powerful tools for investigating the structure and dynamics of molecules. This module offers the student the opportunity to study the underlying physical principles of NMR and EPR in the solid state, and the surrounding magnetic interactions that determine the appearance of the experimental spectra. Coverage of conventional principles in magnetic resonance, showing how the resonance frequency of a nucleus (or electron) is affected not only by the applied field but also by the electronic environment and surrounding nuclei, will be presented to the students. A more advanced EPR technique called ENDOR, where EPR and NMR transitions are simultaneously monitored, will also be introduced in both liquid phase and solid phase conditions. Particular emphasis will be devoted to the analysis of NMR and EPR spectra in the solid state. The anisotropic interactions responsible for the broad and more complex spectral line shapes experienced in the solid state (compared to the isotropic profiles experienced in the liquid state) will be treated using a series of examples. The advanced methodology of angular selective ENDOR, used to analyse and extract structural information, for paramagnetic species in frozen solution, will also be treated.

On completion of the module a student should be able to

  • Understand the origin of the Zeeman interaction;
  • Understand the importance of spin angular momentum and the spin magnetic moment in magnetic resonance spectroscopy;
  • describe the behaviour of nuclear and electron spins in an applied magnetic field;
  • understand the role of spin angular momentum as the foundation stone in NMR and EPR;
  • describe the importance of magnetic interactions, namely spin-spin coupling, as a vital source of information; 
  • understand the nature of anisotropic interactions in the solid state, and how they dictate the shape of the spectra;
  • understand how various magnetic interactions including electron Zeeman interactions, zero field splitting, hyperfine interactions, nuclear Zeeman interactions, and quadrupole interactions, can also be extracted from the EPR spectrum;
  • know how dynamic, as well as structural, information can be accessed in the solid state, and understand the importance of the time-frame of the NMR techniques in dynamic studies;
  • discuss the approaches taken to record NMR spectra in solid state;
  • describe how the ENDOR technique is performed and the role of saturation and relaxation phenomena in acquiring ENDOR signals with optimal amplitudes;
  • describe how the angular selective ENDOR methodology is applied to study paramagnetic systems in the solid state.

How the module will be delivered

The module will be delivered in 10 two-hour lectures, supplemented by 4 one-hour class tutorials.

Skills that will be practised and developed

On completion of the module a student should be able to:

  • link formal equations to observed NMR/EPR spectra;
  • interpret experimental observations in terms of the molecular and structural properties of the system;
  • select appropriate techniques for determination of structure in solution or solid state for a range of chemical situations;
  • assess the advantages/disadvantages of the different techniques for each particular purpose and chemical problem;
  • appreciate the steps involved in the analysis of modern magnetic resonance experiments;
  • understand how NMR/EPR may be used to study problems of general chemical interest;
  • use qualitative arguments to develop a theoretical description of magnetic resonance phenomena;
  • use quantitative measurements to verify or disprove theoretical models.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Foundations in Solid State NMR: This part of the course will provide an introduction to solid-state NMR spectroscopy, focusing initially on relevant theoretical background and experimental techniques. The discussion of background theory will highlight the significant differences between solid-state NMR and liquid-state NMR, focusing on the main anisotropic NMR interactions that are important in the solid state. The discussion of experimental strategies will then focus on the techniques for recording: (a) broad-line solid-state NMR spectra (in which the anisotropic NMR interactions are studied), and (b) high-resolution solid-state NMR spectra (in which the aim is to record narrow-line spectra that resemble those recorded in liquid-state NMR). The course will then build upon these foundations by discussing the applications of solid-state NMR to investigate structural and dynamic properties of solids, highlighting the scope and limitations of different types of solid-state NMR technique. Several recent examples of the application of solid-state NMR to solve problems in solid-state and materials chemistry will be presented. Students attending the course will emerge with an appreciation of the types of problem that can be tackled successfully by solid-state NMR, and the particular NMR technique (or combination of techniques) is most suitable for investigating each type of problem.

Foundations of liquid and solid state EPR & ENDOR: The basic principles underlying the EPR technique will be covered, including coverage of the form of the spin Hamiltonian for systems in the solid state. This will initially be treated for the liquid phase, before considering the more complex case of the solid state. Anisotropy of the g and A hyperfine tensors, and the role of symmetry as manifested in the g/A frame will then be presented to the students. The theory and applications of angular selective ENDOR, based on the angular dependency of the EPR spectra, will also be covered in the lectures. Examination of the profiles of EPR spectra in the solid state will then be covered. The lectures will then cover the theory of ENDOR, with particular emphasis on the saturation and relaxation pathways important in this technique. The role of angular selection as a means of determining structural information for paramagnetic centres in the solid state will then be given. Examples of systems with low g anisotropy (no hyperfine interaction) leading to powder ENDOR patterns, and subsequently axial g anisotropy and axial hyperfine, leading so ‘single crystal-like’ ENDOR patterns will then be investigated. The students will then appreciate the experimental approaches taken to obtain EPR and ENDOR spectra of paramagnetic centres in the solid state (primarily in frozen solution) and the general methodologies subsequently involved in the analysis and understanding of the experimental data. Numerous examples of how to interpret solid state EPR 7 ENDOR spectra will be covered during the course.


CH8411: Catalytic Materials for Green Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8411
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr David Willock
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module will cover the synthesis, characterisation and simulation of the catalytic materials that find applications in the Green Chemistry and energy sectors. The current trend in chemistry to reduce our dependence on fossil sources of carbon for chemicals and fuels is giving rise to a whole new set of challenges in catalysis. We will survey the synthesis of catalysts and applications that these materials are put to. We will also show how careful characterisation and simulation approaches can give a structure/activity level of understanding in heterogeneous catalysis that helps to design and optimise catalytic materials.

On completion of the module a student should be able to

  • Understand the range of methodologies used in synthesising heterogeneous catalytic material including pre- and post-treatments applied to enhance/control catalytic activity.
  • Describe the control of surface features, material phases and compositions that can be achieved using a variety of synthetic approaches.
  • Understand the characterisation methods used for heterogeneous catalytic materials and discuss the information which each method provides.
  • Discuss the mechanisms of sample catalytic target reactions in the Green Chemistry and Energy sectors.
  • Describe in situ measurements that are used to scope out elementary surface reactions during catalysis.
  • Appreciate the use of computer simulation in establishing the electronic and geometric features of active sites on catalyst surfaces.
  • Understand how computer simulation is applied to map out reaction energetics for key steps in heterogeneously catalysed reactions.

How the module will be delivered

The module will be delivered through 10 x 2 hr lectures and 4 class tutorials leading into self-learning activities to enhance student understanding and skills in the areas covered by the module. Students will have the opportunity to explore these aspects through independent learning activities alongside the lectures presenting the required material.

Skills that will be practised and developed

Students will have the opportunity to develop their critical analysis and problem solving skills, dealing with data from a variety of methods to come to a rounded understanding of catalyst structure, materials properties and mode of operation in key catalytic processes.

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The module will cover the synthesis of catalytic materials for Green Chemistry and energy sectors. The characterisation methods used to measure properties such as the solid phases present, the effective surface area of catalysts and spectroscopic inspection of working catalysts will be addressed. The overall aim of the module is to demonstrate how materials characterisation and simulation can help to inform a mechanistic understanding of heterogeneous catalysis for key reactions.


CH8412: Supramolecular Chemistry (Study Abroad)

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH8412
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Davide Bonifazi
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The objective of this module is to reach an understanding of the nature and magnitude of the intermolecular dynamic interactions that provide the driving force for the association between molecules and/or ions induced by covalent and non-covalent bonding interactions in solution, solid-state and at interfaces. The current trend in modern chemistry is to go beyond the classical molecular approach to provide a deeper understanding of molecular organization at different scales in both artificial and biological systems. We will survey the most important engineering approaches toward the preparation of complex matter along with the main characterization techniques and exploitation approaches for engineering technological-relevant applications. By surfing through the most important examples, we will also show how careful programming of the simple molecular components one can reach higher level of complexity with such a structure/activity level of understanding to design functional supramolecular architectures featuring applications in organic chemistry, chemical biology, materials science and nanotechnology.

Once the basic principles have been covered, the course will move on to a discussion of principles and examples of solution, surface and solid-state self-assembled molecular species and extended molecular frameworks. Specifically, molecular cages, surface self-assembled networks and metal-organic frameworks will be covered, with examples of their sensing and storage applications, before moving on to increasingly complex molecular logic-gates and molecular machines that begin to mimic biological systems in their function.

Additionally, this course will go through the concepts of how nature exploits supramolecular chemistry to perform crucial biological events, such as nucleic acid- and protein- depending function and ion transport. Important biotechnological applications based on self-assembled peptides/DNA, streptavidin:biotin and antibody will be discussed.

On completion of the module a student should be able to

  • Discuss the role of supramolecular chemistry in organic chemistry, chemical biology, materials science and nanotechnology.
  • Explain non-covalent interactions, molecular recognition and self-assembly.
  • Write short descriptions of some of the applications of supramolecular chemistry, including in dynamic covalent chemistry, materials chemistry (e.g. soft materials), biological systems and the construction of nanoscale entities.
  • Describe in situ measurements that are used to study molecular interactions.
  • Display extended comprehension of key chemical concepts and an in-depth understanding of complex matter.
  • Adapt and apply fundamental methodology to the solution of unfamiliar problems and to technology relevant applications.
  • Demonstrate critical awareness of advances at the forefront of the chemical science discipline interfacing with different disciplines.

How the module will be delivered

The module will be delivered through 10 x 2 hr lectures and 4 hours workshops (two hours including presentation of a research idea, one hour of discussion and one hour for feedback) leading into self-learning activities to enhance student understanding and skills in the areas covered by the module. Students will have the opportunity to explore these aspects through independent learning activities (writing a scientific proposition along) alongside the lectures presenting the required material.

Skills that will be practised and developed

Students will have the opportunity to develop their critical analysis and problem solving skills, dealing with data from a variety of methods to come to a rounded understanding of catalyst structure, materials properties and mode of operation in key catalytic processes. 

How the module will be assessed

The module is summatively assessed via in course assessments.

There is no examination for this module.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

The module will cover the principles of molecular recognition:

Basic concepts in self-assembly and self-organization, thermodynamics and kinetics of host-guest processes along with the main characterization techniques (Lectures 1&2); complexation of neutral molecules in aqueous solution and their technological applications - sensors and drug delivery (Lecture 3); non-covalent interactions involving aromatic rings (Lecture 4); hydrogen-, halogen- and chalcogen-bonding interactions (Lecture 5&6); dynamic covalent bonds (Lecture 7); supramolecular polymers (Lecture 8); Template effects & molecular self-assembly approach towards nanostructures in solutions (including molecular cages and inorganic nanotubes), on surfaces (2D networks and topology considerations) and in the solid-state (Lectures 9&10); basic concepts of crystal engineering; MOFs (and COFs), gas storage, separation and sensing applications (Lecture 11-12); applications of molecular recognition in logic gates, including medical diagnostics, colorimetric and luminescent sensors (Lecture 13); molecular machines, from simple catenanes and rotaxanes to more complex multi-station multi-stimuli responsive supramolecular systems, finishing with conceptual and functional links with biological supramolecular chemistry (Lecture 14); basic concepts of molecular recognition in biology, including cell architecture, biomolecular interactions, structure of essential building units, lipids, DNA/RNA, protein, sugar (Lectures 15&16); natural Ion Channels, including peptide-based ion change, cation/anion complexation, cross-membrane ion channel (Lectures 17&18); biotechnological applications (e.g. artificial enzyme design, live cell imaging, cellular import/drug delivery) based on the concepts of supramolecular chemistry; particular examples include DNA-directed synthesis, streptavidin:biotin, self-assembled peptides and antibodies technology and anti-virus drug development (Lectures 19&20).


CH9401: Short Project for Exchange Students

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH9401
External Subject Code F100
Number of Credits 30
Level L7
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module is only available to exchange students.  A student taking this module will gain experience of original research, and have the opportunity to put into safe practice the previous training in techniques and methods of chemistry, and to produce a dissertation to a professional standard including review of appropriate literature.

On completion of the module a student should be able to

a) describe in detail the chemistry of the chosen topic, including background information from the literature and new results;

b) explain the chemistry underlying the chosen project.

How the module will be delivered

The student will undertake a project in a research laboratory under the supervision of a member of academic staff.  The results will be presented in a written report.

Skills that will be practised and developed

Intellectual skills

The student will be able to show a detailed and advanced mastery of a specific topic at the research frontier level.

Chemistry –specific skills

The student will be able to:

a) plan and carry out an original investigation in a topic from any part of practical or theoretical chemistry;

b) select source literature and place it within the context of the project, with critical assessment of preceding work;

c) record all working notes in an appropriate manner, with reference to risk and hazard where applicable;

d) plan and compose a detailed report in standard format on all aspects of the project.

Transferable skills

The student will be able to present and defend a case following detailed study.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

This module consists of one supervised research project spread over a single semester, in any suitable area of chemistry. The work will include new studies, a literature survey, and preparation of a project report. Topics will normally involve practical laboratory work, but projects with a large theoretical component are also possible, in appropriate areas.


CH9401: Short Project for Exchange Students

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CH9401
External Subject Code F100
Number of Credits 30
Level L7
Language of Delivery English
Module Leader Dr Athanasia Dervisi
Semester Spring Semester
Academic Year 2021/2

How the module will be assessed

Assessment will be based both on performance in the laboratory and the quality of the written report.

Assessment Breakdown

Type % Title Duration(hrs)

CHT008: Research Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT008
External Subject Code F100
Number of Credits 60
Level L7
Language of Delivery English
Module Leader Dr David Miller
Semester Dissertation Semester
Academic Year 2021/2

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 20 Oral Presentation N/A
Oral/Aural Assessment 20 Oral Examination N/A
Practical-Based Assessment 20 Supervisor's report N/A
Dissertation 40 Written Report N/A

CHT008: Research Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT008
External Subject Code F100
Number of Credits 60
Level L7
Language of Delivery English
Module Leader Dr David Miller
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module aims to introduce students to working in an active research environment, allowing them to apply the knowledge gained in the taught portion of the programme to a problem of current interest. Practical skills such as project planning, literature searching, scientific writing, and presentation will form a large part of the module, along with a deeper understanding of the particular subject matter involved.

On completion of the module a student should be able to

Knowing(these are things that students will need to be able to do to pass the module)

  • Explain the chemistry underlying the chosen project
  • Carry out experiments as directed by an academic supervisor.

Acting(performance in this area will enable students to obtain more than a basic pass)

  • Devise experiments, carry them out and analyse the outcome of experiments either in-lab or in-silco.
  • Disseminate results in both report and oral format. 

Being(performance in this area will enable students to obtain more than a basic pass)

·      Research the literature to further research aims and design experimental protocols.

·      Describe in detail the chemistry of the chosen topic, including background information from the literature and new results.

·      Work with independence whenever possible.

How the module will be delivered

Students will undertake a research project in an area of current interest under the supervision of a member of academic staff, and present their findings orally and in writing.

Skills that will be practised and developed

Skills in experimental work, project planning, literature searching, scientific writing, and presentation.

How the module will be assessed

The module will be assessed by a combination of an oral examination (20%), a dissertation (40%), an oral presentation (20%), and the supervisor's report (20%).

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 20 Oral Presentation N/A
Oral/Aural Assessment 20 Oral Examination N/A
Practical-Based Assessment 20 Supervisor's report N/A
Dissertation 40 Written Report N/A

Syllabus content

Literature review on background and related current work; Project planning, including overall goals and individual milestones and timings.

Familiarisation with specific laboratory and/or computational techniques required for project; Application to preliminary problems, and assessment of viability of project goals and timing.

Application to full scale research problems; Recording, analysis, and interpretation of results.

Review of project goals and milestones in the light of initial results; Re-draft of project plan

Drafting, revision, and final presentation of dissertation; Oral presentation of results, with question & answer session; Outline of proposal for subsequent research.


CHT008: Research Project

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT008
External Subject Code F100
Number of Credits 60
Level L7
Language of Delivery English
Module Leader Dr David Miller
Semester Dissertation Semester
Academic Year 2021/2

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 20 Oral Presentation N/A
Dissertation 40 Written Report N/A
Practical-Based Assessment 20 Supervisor's report N/A
Oral/Aural Assessment 20 Oral Examination N/A

CHT203: Heterogeneous Catalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT203
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Stuart Taylor
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module illustrates the wide range of heterogeneous catalysis and its relevance to industry and environmental matters, describes the mechanisms involved in catalysis at the molecular level, and illustrates the techniques available for the study of these processes. 

The role of heterogeneous catalysts and their uses in environmental and chemical manufacturing applications will be described and discussed, processes will include oxidation reactions, car exhaust treatment and acid catalysed reactions. Examples of different types of catalysts, such as supported metals, metal oxides and zeolites, will all be introduced for specific applications. 

The typical properties and preparation of a heterogeneous catalyst will be presented, along with important features and catalyst characteristics. Performance of a catalyst will be evaluated, and quantitative descriptors introduced, as will catalyst deactivation. 

Mechanisms of heterogeneous catalysts will be considered, and the different models advanced to account for heterogeneously catalysed reactions will be introduced. These include Langmuir-Hinshelwood, Eley-Rideal and Mars van Krevelen models. 

Details of how catalysts are used in different reactors will be presented, and the importance of these will be discussed. The different physical forms of the catalysts will also be considered in the context of different reactors. 

A significant exercise will allow research into a specific industrial catalysed process to understand it in detail and identify critical key process features. 

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module): 

  • Demonstrate awareness of the application of heterogeneous catalysts for a range of modern processes and reactions. 

  • Demonstrate understanding of structure, function and activity of heterogeneous catalysts. 

  • Describe the fundamental principles and mechanisms of heterogeneous catalysts. 

  • Identify important catalysed industrial processes. 

Acting (Performance in this area will enable students to achieve more than a basic pass): 

  • Evaluate experimental data from performance of heterogeneous catalysts and relate this to catalyst characteristics. 

  • Propose mechanisms for heterogeneously catalysed transformations covering a wide range of chemistry. 

  • Propose key catalyst characteristics to effectively catalyse a wide range of reactions. 

  • Identify important features for industrial catalysed processes. 

Being (Performance in this area will enable students to achieve more than a basic pass): 

  • Critically assess data relating to catalyst performance, communicating key concepts and characteristics, and suggest potential catalysts for unseen reactions. 

  • Research into an industrial catalysed process, critically assessing the information available and identifying and explaining important features. 

How the module will be delivered

A blend of on-line learning activities with face-to-face small group learning support and feedback. 

Content will be delivered primarily using lectures (22 h across one semester, equating to two lectures per week). In addition, lectures may  include some worked problems and informal ad hoc formative tests. This will address the learning outcomes under the ‘Knowing’ heading, while examples presented will show students how they may also demonstrate their achievement of the ‘Acting’ learning outcomes. 

 Workshops (3 x 1 h, two formative, one summative) will be used to enhance and assess problem-solving skills related to the retrieval and analysis of information and data. 

The formative workshop will require a significant piece of work, involving researching an industrial catalysed process chosen by the student. A 2-page report will be required to discuss the process in detail and identify the most important concepts of the process. This will be researched using a range of literature sources. 

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas introduced in earlier modules, these will include kinetics, thermodynamics, solid state chemistry and surface chemistry. These fundamental concepts will be applied to understand heterogeneous catalysts and how they operate. Application of these fundamental principles will reinforce student’s skills in their application and understanding. Understanding the basic principles of heterogeneous catalysis will allow the student to start to select appropriate catalysts for specific target reactions and appreciate how catalysts could be applied for vital industrial and environmental reactions. 

An appreciation of the wide applications of catalysts on a global scale will be gained, and this is an important insight into the modern chemical and processing industries, providing students with a competitive advantage when interacting with industry. 

The module develops a number of transferable skills, such as problem solving, numeracy, retrieval and analysis of information, and the workshop exercise develops literature searching skills and critical assessment of data and information. All of these skills are important for enhancing employability.  

How the module will be assessed

Formative assessment: Two of the three workshops will be assessed formatively, and feedback provided either orally or in written form. 

Summative assessment: A written exam (2 h) will test the student’s ability to demonstrate their knowledge and understanding of the syllabus content, and their ability to apply the techniques/concepts covered to unseen problems. The coursework will consist of 1 workshop. This will allow the student to demonstrate his/her ability to research using electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a written report. Marks will reflect the extent to which students have met the module learning outcomes shown above. 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Heterogeneous Catalysis N/A
Exam - Spring Semester 80 Heterogeneous Catalysis 2

Syllabus content

The module will begin by covering the basics and applications of catalysis, effects of catalysts on reaction rates and product distribution, requirements for practical catalysts, and the design of catalysts with attention to active phases, supports and promoters. 

Examples include catalysts for (i) oxidation, including catalytic combustion; (ii) water gas shift; (iii) refining processes; (iv) removal of sulfur from fuels; (v) production and use of syngas, and catalytic routes to ammonia and methanol; (vi) pollution control with particular reference to car exhaust catalysts. 

The types of reactors used to apply heterogeneous catalysts will be introduced and the important features will be discussed. 

A number of examples of different catalysts will be covered in case studies for a wide range of applications. An example will be the three-way catalytic converter for control of vehicle emissions Different types of heterogeneous catalysts, like zeolites, supported metals and metal oxides will be covered. These examples will present a number of different catalytic mechanisms and will include the types Langmuir-Hinshelwood, Eley-Rideal and Mars-van Krevelen. 

A number of techniques used to characterise heterogeneous catalysts will be introduced.


CHT206: Structure and Mechanism in Organic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT206
External Subject Code F100
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module outlines 1) MO theory as applied to the analysis of organic reactions, including in pericyclic reactions, 2) the techniques and approaches of physical organic chemistry that can be used to determine mechanisms of organic, bioorganic and catalytic reactions as well as the properties of reaction intermediates, even when they may not be directly observable. 

On completion of the module a student should be able to

Knowledge and Understanding 

  1. apply MO theory in the analysis of organic reactivity; 

  1. classify pericyclic processes; 

  1. predict the outcome of pericyclic processes, including periselectivity, regioselectivity and stereoselectivity; 

  1. critically discuss techniques for acquiring kinetic data; 

  1. discuss the analyseis of kinetic data in terms of mechanistic models; 

  1. describe critically discuss the underlying physical basis for, and applications of, of kinetic isotope effects and interpret kinetic isotope effects in terms of possible reaction mechanisms; 

  1. describe critically discuss the underlying physical basis for, and applications of,of isotopic labelling studies and interpret the result of labelling studies in terms of possible reaction mechanisms; 

  1. critically discuss the determination of activation parameters and how these are interpreted activation parameters in terms of reaction mechanisms; 

  1. critically discuss the physical basis of linear free energy relationships and apply in critical analysis of reaction mechanisms; 

  1. propose a falsifiable reaction mechanism for a reaction based on physical data and MO analysis. 

  1. critically discuss the use of kinetic, thermodynamic and mechanistic information in the optimisation and scale up of reactions 

Intellectual Skills 

  1. integrate previously acquired knowledge of reactivity patterns in organic chemistry with experimental and computational data to solve problems of organic reaction mechanisms; 

  1. apply retrosynthetic analysis to problems featuring pericyclic processes. 

Discipline Specific (including practical) Skills 

  1. evaluate whether a reaction mechanism is reasonable or not through an analysis in terms of frontier molecular orbital theory; 

  1. propose reaction intermediate(s) and products for pericyclic reactions; 

  1. evaluate whether a reaction mechanism is reasonable or not through an analysis based on the prediction of the relative thermochemistry of intermediates and molecular orbital interactions; 

  1. propose reasonable reaction mechanisms based on provided data. 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

22 x 1 h Lectures, 1 3-hour workshop (group presentations)

Skills that will be practised and developed

On completion of the module the student will be able to: 

Intellectual skills 

  1. critically discuss how reaction mechanisms become accepted theory through the continuous evaluation of kinetic and mechanistic data and how such mechanisms are falsifiable theories. 

Chemistry –specific skills 

  1. decide which experimental techniques are most appropriate for solving problems in organic reaction mechanisms; 

  1. understand howuse the techniques of physical organic chemistry can find application in solvingto solve problems in organic chemistry and neighbouring disciplines, such as biological chemistry, catalysis and chemical engineering through critical analysis of experimental data.. 

Transferable skills 

  1. statistically analyse numerical data. 

  1. defend a scientific proposal using data. 

How the module will be assessed

A written exam (2 h) will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework will allow the student to demonstrate their ability to judge and critically review relevant information. 

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 30 Group Presentation N/A
Exam - Spring Semester 70 STRUCTURE AND MECHANISM IN ORGANIC CHEMISTRY 2

Syllabus content

MO theory as applied to organic reactions 

  • Non-Pericyclic Reactions 

                        The application of MO theory to various organic reactions; stereoelectronic effects. 

  • Pericyclic Reactions 

Cycloadditions (including Diels-Alder and dipolar cycloadditions); symmetry-allowed and symmetry-forbidden reactions, regioselectivity, stereoselectivity. 

Sigmatropic rearrangements; 1,n hydride shifts, Cope and Claisen rearrangements 

Electrocyclic reactions 

Photochemical processes 

Synthetic strategies involving pericyclic processes 

Techniques for the determination of reaction mechanisms 

  • Kinetics 

Experimental methods for the acquisition of kinetic data; Data analysis, curve fitting, statistics, and error analysis; Simple rate laws; Analysis of kinetic data in terms of reaction mechanisms; Complex rate laws; Numerical integration techniques 

  • Determination and Interpretation of Activation Parameters 

Gibbs energies and standard states; ΔHø‡, ΔSø‡ and ΔVø‡ and their interpretation 

  • General & Specific Acid and Base Catalysis 

pH rate profiles; Equations and data analysis; Mechanisms leading to general/specific acid/base catalysis 

  • Linear Free Energy Relationships 

Brønsted plots; Hammett plots; LFERs to describe solvent effects 

  • Use of isotopes in mechanistic studies 

Isotopic Labelling; Cross-over Experiments; Stereochemistry; Symmetry 

Primary kinetic isotope effects, including heavy atom; Secondary isotope effects; Solvent isotope effects; Inter- vs. intramolecular isotope effects 

  • Relative thermochemistry of reaction intermediates 

Assessment of the feasibility of mechanistic steps. 

Proposing reasonable reaction mechanisms 

Application of the techniques above to proposing reasonable reaction mechanisms 

From mechanism to engineering and back 

Reaction scale up using kinetic and thermodynamic data; use of modern technology for kinetic, mechanistic and reaction optimisation studies; flow chemistry in kinetic studies; pH stat; feedback loops; automated reaction optimisation; AI in reaction optimisation. 


CHT214: Biocatalysis I: Modern Approaches to Biocatalysts

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT214
External Subject Code F165
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr David Miller
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

Biocatalysis is an interdisciplinary subject that sits at the cutting edges of chemistry, biology and the sustainable production of industrially important chemicals. There will be a focus in this module on biocatalysts that are naturally occurring or engineered enzymes, which can catalyse transformations with high levels of regioselectivity and stereoselectivity.

This module will first remind students of the structure of fundamental building blocks of life (primarily proteins and nucleic acids), as a prelude to understanding how the enzymes needed for biocatalysis are produced in large amounts. In addition, some basic principles of enzyme kinetics and catalytic mechanism will be revised. We will then bring the students up to speed on the state-of-the-art in nucleic acid synthesis, amplification and sequencing.

Students will be introduced tocurrent methods of biotechnology for the production and manipulation of proteins that have applications spanning research, green manufacturing and biopharmaceuticals. Problems with existing methods will be discussed and strategies for their solution will be presented.

Finally, students will be shown the molecular basis for biocatalytic applications of a series of enzymes, such as proteinases, with an emphasis on methods for evaluating and controlling the stereochemical outcome of these transformations.

On completion of the module a student should be able to

Knowing(these are things that students will need to be able to do to pass the module)

  • Compare and contrast the advantages and disadvantages of biocatalysis relative to conventional chemical catalysis.
  • Describe methods for recombinant protein production and purification.
  • Understand the molecular basis of enzyme catalysis and discuss how this information can be used to engineer existing enzymes so as to extend their range of substrates and other physical properties, such as thermal stability.
  • Describe how biocatalysts are used in industrially relevant applications.

Acting(performance in this area will enable students to obtain more than a basic pass)

  • Propose an appropriate strategy for production of a given enzyme.
  • Propose biocatalytic methods to obtain small molecules with high stereochemical control.
  • Understand the technical problems, such as co-factor regeneration, associated with using enzymes outside of cells.

Being(performance in this area will enable students to obtain more than a basic pass)

·       Formulate strategies for the preparation of “engineered” biocatalysts in the laboratory.

·      Explain the use of biocatalysts for asymmetric production of fine chemicals.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will be delivered in 6 × 2-hour lectures and 2 × 2-hour workshops.

Skills that will be practised and developed

Experience in project planning and problem-solving in the field of biocatalysis using isolated and purified enzymes.

Communication of concepts, original proposals and conclusions to specialist and non-specialist audiences.

Independently undertaking further learning and professional development to stay abreast of advances in the field.

How the module will be assessed

A written exam will test the student’s knowledge and understanding as elaborated under the learning outcomes. Coursework will allow the student to demonstrate their ability to solve problems, and to judge and critically review relevant information from the primary scientific literature.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 70 BIOCATALYSIS I - MODERN APPROACHES TO BIOCATALYSTS 2
Written Assessment 30 Coursework N/A

Syllabus content

Protein and RNA chemistry

Protein and nucleic acid structure and function.

Enzyme catalysis

Thermodynamics of protein folding and substrate binding.

Active site structure and the molecular basis of catalysis, including the use of co-factors.

The Michaelis-Menten model of enzyme kinetics

Recombinant DNA technology

Tools for the manipulation of DNA (endonucleases, ligases, DNA polymerases).

Methods of DNA synthesis, amplification, and sequencing

Obtaining enzymes in bacterial expression systems

Isolation and purification of recombinant proteins.

Modification of proteins by site-directed mutagenesis.

Generation of enzyme libraries and the development of bespoke biocatalysis.

Advanced topics in biocatalysis

Cofactor chemistry and recycling strategies.

Kinetic resolution and dynamic kinetic resolution.

Use of enzymes in organic solvents.

Applications of enzymes in industrial biocatalysis

Lipases, esterases and proteinases.

Oxidoreductases.


CHT216: Colloquium

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT216
External Subject Code F100
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Double Semester
Academic Year 2021/2

Outline Description of Module

This module trains students in searching, retrieving, managing and subsequent analysis and discussion of current scientific literature in a specialised area of research. The module will develop written communication skills through the preparation of a written report in one of the standard formats (e.g. RSC and ACS). The module will also develop oral communication skills. Specialised chemical topics provide the main themes. 

On completion of the module a student should be able to

Knowledge and Understanding

  1. Critically review a combined body of scientific literature in a specialised area of knowledge.
  2. Support his/her professional opinion in a specialised area of knowledge using scientific literature.

Intellectual Skills:

  1. Separate the objective facts in a report from the interpretation of those facts.
  2. Critically evaluate the published interpretations of data and generate alternative interpretations where appropriate.

Discipline Specific Skills:

  1. Collect, manage and review a body of scientific literature
  2. Evaluate whether advanced and specialised techniques in the chosen area of research have been applied appropriately in solving complex chemical problems.
  3. Report (in writing and orally) chemical information at a professional standard.

How the module will be delivered

An introductory 2-hour workshop on handling scientific literature, including the use of Voyager, Endnote (web), Scopus, Web of Knowledge, Scifinder. Supervision during the preparation of a written report and a presentation on walk-in basis will be provided by the member of staff proposing the topic of the literature study. Whereas the supervision on walk-in basis will enable and support student learning of complex and specialised knowledge and skills, the student is expected to develop the autonomous learning processes associated with the preparation of critical literature reviews.

Skills that will be practised and developed

  1. Writing review reports on a body of scientific literature
  2. Presenting findings in public and engaging in public discussion

How the module will be assessed

The presentation and the report will allow the student to: (1) demonstrate his/her ability to judge and critically review a significant body of existing literature in a specialised area of research; (2) present results from a study of the scientific literature in both written and oral form.

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 50 Oral Presentation N/A
Dissertation 50 Written report N/A

Syllabus content

Application of information technology in chemistry

Writing of reports in one of the standard formats

Plagiarism and its potential consequences

Oral presentation and scientific discussion

The module consists of a literature review of a specialised area of knowledge, resulting in a written report and an oral presentation. The topics are allocated from a list to which staff contribute and can be in any area of the student’s MSc programme.


CHT217: Catalyst Design Study

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT217
External Subject Code F100
Number of Credits 20
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Dissertation Semester
Academic Year 2021/2

Assessment Breakdown

Type % Title Duration(hrs)
Presentation 10 Poster presentation N/A
Presentation 30 Oral Presentation N/A
Dissertation 60 Written Report N/A

CHT217: Catalyst Design Study

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT217
External Subject Code F100
Number of Credits 20
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module provides students with the opportunity to work in small teams to design a new catalyst system for a given problem. Students must use their knowledge and the literature to understand the current state of the art and why an alternative catalyst may be needed. The study will be assessed by the production of a detailed report and an oral/poster presentation.

On completion of the module a student should be able to

  • Identify catalysis concepts underpinning solutions to a complex open-ended problem.
  • Identify and critically evaluate information from multiple sources.
  • Make appropriate assumptions and estimate relevant quantities.
  • Propose a project solution that shows due consideration of the physical, social, political, economic, environmental, technological and regulatory contexts.
  • Demonstrate an ability to work in groups under time pressure.
  • Report orally and in writing to different stakeholders.

How the module will be delivered

This module provides students with the opportunity to work in small teams to design a new catalyst system for a given problem. Students must use their knowledge and the literature to understand the current state of the art and why an alternative catalyst may be needed. The study will be assessed by the production of a detailed report and an oral/poster presentation.

The module CHT216 (Colloquium) will provide essential background work on how to use the literature for the purposes of this study and so is an essential co-requisite module.

Skills that will be practised and developed

This is a research, design and problem-solving module in which students are expected to integrate initiative and creativity with a detailed subject knowledge of catalysis.

Specifically, students are expected to:

 

  • Identify existing knowledge and learning needs to address the challenge
  • Demonstrate independent learning ability
  • Plan and manage their time and a variety of tasks in order to meet deadlines
  • Communicate clearly through report writing and briefing documents
  • Work effectively as part of a group and in consultation with specialists
  • Clearly communicate intentions, processes and solutions the problem through visual, oral and written presentation to professional and academic audiences.

How the module will be assessed

The module will be assessed through an individual report taking the form of a written project proposal (around 15 typed A4 pages, including figures and references) and a group oral/poster presentation (45 minutes). Reports and presentations will be assessed by staff for originality of ideas, soundness of methods, feasibility of project plan, structure and clarity, quality of presentation. 

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

The module will be reassessed through additional written coursework and/or presentations over the summer. Reassessment coursework will consist of resubmission of a project proposal. Resitting students will not normally be allocated a new problem, and other members of a student’s group would not be expected to contribute unless they were also being reassessed.

Assessment Breakdown

Type % Title Duration(hrs)
Dissertation 60 Written Report N/A
Presentation 10 Poster presentation N/A
Presentation 30 Oral Presentation N/A

Syllabus content

The scientific and technical subject matter will be based on concepts developed during the MSc/MRes programme. Students will be expected to supplement this with their own independent literature research.

The content of the reports will be flexible depending on the problem and solution put forward. However, projects should involve consideration of several of the following:

 

  • Understanding existing literature related to the project
  • Selection or design of catalysts that exhibit desired properties
  • Developing synthetic routes to catalysts
  • Analytical and measurement techniques for identification and characterisation of materials
  • Sourcing and costs of raw materials, equipment, services and human resources
  • Health, safety and the environment
  • Intellectual property

CHT217: Catalyst Design Study

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT217
External Subject Code F100
Number of Credits 20
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Spring Semester
Academic Year 2021/2

Assessment Breakdown

Type % Title Duration(hrs)
Dissertation 60 Written Report N/A
Presentation 10 Poster presentation N/A
Presentation 30 Oral Presentation N/A

CHT217: Catalyst Design Study

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT217
External Subject Code F100
Number of Credits 20
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Dissertation Semester
Academic Year 2021/2

Assessment Breakdown

Type % Title Duration(hrs)
Dissertation 60 Written Report N/A
Presentation 10 Poster presentation N/A
Presentation 30 Oral Presentation N/A

CHT219: Preparation and Evaluation of Heterogeneous Catalysts

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT219
External Subject Code F100
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module describes the preparation, characterisation and testing of heterogeneous catalysts. The aim of the module is to give students a fundamental understanding of the different techniques and an appreciation of how the information obtained can be used to gain insight into structure activity relationships for different heterogeneous catalysts.

On completion of the module a student should be able to

Knowing (these are things that all students will need to be able to do to pass the module):

  • Students should demonstrate awareness of the different methods for synthesising heterogeneous catalysts and the impact these have on the properties.
  • Students should demonstrate a fundamental understanding of how different characterisation methods work and the information that can be obtained for heterogeneous catalysts from each.

Acting (Performance in this area will enable students to achieve more than a basic pass):

  • Evaluate experimental data from the testing of heterogeneous catalysts to critically assess their performance.
  • Understand and interpret characterisation data to extract chemically relevant properties.

Being (Performance in this area will enable students to achieve more than a basic pass):

  • Critically assess characterisation data to identify unknown materials.

How the module will be delivered

The module will consist of 11 × 2 hour lectures that will introduce the synthetic and characterization techniques that address the “Knowing” Learning Outcomes. The lectures will include problem solving examples as to how the data generated by the different techniques can be used to provide information about heterogeneous catalysts to develop the skills necessary to achieve the “Acting” and “Being” Learning Outcomes.

Skills that will be practised and developed

Students will develop a detailed understanding of how properties of heterogeneous catalysts can be elucidated using different characterisation techniques and testing procedures and how these are related to their structure and performance.

 

The module will involve a large element of problem solving across a range of spectroscopic and characterisation techniques to gain fundamental information about catalysts. Students will be able to apply this new understanding to solve previously unseen problems and to identify unknown materials from characterisation data.

How the module will be assessed

Summative assessment: The module will be assessed by a 2h written examination that will test the student’s knowledge gained from the lecture course (“Knowing” Learning Outcomes) and the ability to solve problems by integrating this knowledge with previously unseen information (“Acting” and “Being” Learning Outcomes).

The coursework will be a problem solving-based exercise. Marks will reflect the extent to which students have met the module learning outcomes shown above.

Formative assessment: The lectures will include problem solving examples as to how the data generated by the different techniques can be used to provide information about heterogeneous catalysts to develop the skills necessary to achieve the “Acting” and “Being” Learning Outcomes.

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2 h) during the Resit Examination Period.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 50 Coursework N/A
Exam - Autumn Semester 50 PREPARATION AND EVALUATION OF HETEROGENEOUS CATALYSTS 2

Syllabus content

Different methods of catalyst preparation will be introduced and their influence on the properties of the resultant materials will be explained. For supported catalysts, calculations of important concepts such as dispersion will be demonstrated as well as calculating the quantities of precursors and supports required for a particular catalyst formulation.

A number of characterisation techniques/research methods will be described, with a brief introduction to the technique, the fundamentals of how the technique works and the information that can be gained, a general discussion of their scope and limitations, applicability and relevance to catalysis research.

Data interpretation and the application of it to the understanding of catalyst properties and structure-activity relationships will be introduced for the different techniques.

Examples of techniques included in the course are:

Impregnation, sol immobilisation, X-ray diffraction, Raman spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy, EPR/ENDOR spectroscopy, surface area measurement, electron microscopy, temperature programmed reduction/oxidation/desorption and catalyst testing.


CHT221: Mechanism and Ligand Design in Homogeneous Catalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT221
External Subject Code F161
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Benjamin Ward
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module describes the use of metal complexes in homogeneous catalysis, and will cover the deduction of mechanism from experimental data, identification of the important steps common to most catalytic cycles and subsequent methods for improving reactivity/selectivity through appropriate ligand design. Common ligand types and catalysts will be discussed highlighting advantages and disadvantages of the homogeneous approach.

On completion of the module a student should be able to

Knowledge and Understanding

  1. Describe catalytic cycles for major homogeneous catalytic processes;
  2. Identify and understand the individual steps that make up any given catalytic cycle;
  3. Appreciate the range of metals and ligands that can be employed in homogenous catalysis;
  4. Understand the features of a ligand that are important for successful catalysis;
  5. Understand metal-ligand complementarity.

Intellectual Skills

  1. Understand how mechanisms can be derived from experimental data;
  2. Apply knowledge of the fundamental steps of homogeneous catalysis to the assessment of new reactions and/or catalysts;
  3. Draw conclusions about reaction mechanisms from the combination of experimental and spectroscopic data;
  4. Relate the experimental data to the underlying theory;
  5. Design ligands for homogeneous catalysis.

Discipline Specific Skills

  1. Appreciate and understand how metal complexes can be employed as homogeneous catalysts;
  2. Understand the fundamental organometallic reactions that underpin homogeneous catalysis;
  3. Understand how experimental data and spectroscopic methods can be used to deduce the catalytic cycle.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

Twelve 1-hour lectures will be used to introduce and explain the course material of the module, which will be further discussed in two 1-hour tutorials

Two 3-hour workshops will be used to cement understanding of the course material and to give experience of handling and interpreting experimental data.

Skills that will be practised and developed

Please see Learning Outcomes.

How the module will be assessed

The module will be assessed by a written exam and through one or more assessed pieces of coursework that will include an oral presentation.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 30 Coursework N/A
Exam - Autumn Semester 70 MECHANISM AND LIGAND DESIGN IN HOMOGENEOUS CATALYSIS 2

Syllabus content

  • Overview of reactions catalysed by metal complexes in solution.
  • Detailed discussion of the major homogeneous catalytic reactions to include hydrogenation, carbonylation reactions, alkene oligomerisation and polymerisation, oxidation reactions, C-C and C-X coupling, hydrocyanation and hydrosilylation, metathesis and C-H functionalisation.  Emphasis will be placed on catalytic cycles and how they are derived from appropriate experimental data; implicit in this is a complete understanding of the fundamental reaction types prevalent in these cycles such as oxidative addition, migratory insertion and reductive elimination.
  • How appropriate ligand design can be used to ‘tailor’ catalytic properties such as reactivity and selectivity.  Within this theme, the use of phosphines and N-heterocyclic carbenes as versatile ligands will be introduced and highlighted.  Ligand-metal complementarity will be explored with regard to catalyst stability.  An appreciation of how knowledge of catalytic cycles can aid better ligand design will be stressed.
  • Advantages and disadvantages of homogeneous catalysis compared to heterogeneous systems.
  • Use of chiral ligands for asymmetric synthesis.
  • The use of in situ spectroscopic analysis as an aid to determination of mechanism and interpretation of experimental results such as rate data:  discussion of how such data can be fitted to appropriate mechanisms.

CHT223: Biocatalysis II: Industrial Applications of Biocatalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT223
External Subject Code F165
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr David Miller
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Biocatalysis is an interdisciplinary subject that sits at the cutting edges of chemistry, biology and the sustainable production of industrially important chemicals. Further applications of isolated enzymes in biocatalysis will be discussed and build on examples presented in CHT214. In addition, the use of naturally occurring or engineered microorganisms (whole cell biocatalysts) to obtain a variety of useful compounds will be outlined.

Initially, this module will advance on the material taught in CHT214 (Biocatalysis I), providing students with more examples of the molecular basis for biocatalytic applications of enzymes, with an emphasis on methods for evaluating and controlling the stereochemical outcome of these transformations. There will also be a limited discussion of how product inhibition, co-factor chemistries and the biophysical properties of enzymes influence reactor design and the feasibility of a reaction on an industrial scale.

The second part of the course will then discuss the use of metabolically transformed microorganisms for the production of small molecules (e.g. citric acid and other amino acids) and antibiotics (e.g. penicillin and erythromycin). The principles of re-engineering the metabolic pathways present in microorganisms will be presented together with their use in optimizing the yields of target compounds.

Finally, students will be shown how microorganisms can be used in environmental bioremediation and the conversion of biomass into high fructose corn syrup and biofuels. Problems with existing methods will be discussed and strategies for their solution will be presented.

On completion of the module a student should be able to

Knowing(these are things that all students will need to be able to do to pass the module):

  1. List the principal types of reaction that can be catalysed by enzymes and/or whole cell systems on the industrial scale.
  2. Show what the advantages are over traditional homogeneous and heterogeneous catalysis and also what the problems/limitations are.
  3. Have knowledge of the cofactors needed by isolated enzymes and how (and why) they are recycled.
  4. Describe the chemical mechanisms catalysed by the main types of enzyme used in industry.
  5. Describe the basic types of reactor used in industry for biocatalytic processes.
  6. Describe basic enzyme kinetics in terms of the Michaelis-Menten equation and understand the problems of substrate and product inhibition. 

Acting(Performance in this area will enable students to achieve more than a basic pass):

  1. Apply chemical mechanisms in normal organic reactions to those used by enzymes.
  2. Critically evaluate the pros and cons of using traditional organic chemistry versus biocatalysis for a large-scale process
  3. Understand that physical behaviour (shape, structure, allosterism…) is crucial in enzymatic systems as well as chemical reactivity.
  4. Appreciate 3D structure of molecules/macromolecules and stereochemistry.

Being(Performance in this area will enable students to achieve more than a basic pass):

  1. Recognise possibilities for the use of enzymes (or whole cell biocatalysts) in industrial synthetic problems.
  2. Recognise the potential benefits of biocatalysis in terms of economy of reaction steps, mild conditions and generally clean processes.
  3. Critically analyse synthetic routes and identify wasteful and/or inefficient steps.
  4. Describe industrial reactor types suitable for a specific reaction.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will consist of twelve 1-hour lectures aimed at explaining each of the topics laid out in the syllabus, supplemented by two 1-hour tutorials. 

Additionally there will be two 3-hour workshops where the students will be given a specific topic where they will have to do some research on their own on a specific biocatalyst, present their work to their peers, and write assessed essays on specific problems in biocatalysis.

Skills that will be practised and developed

Please see Learning Outcomes.

How the module will be assessed

The course will be assessed by a written exam that will test the students’ knowledge gained from the lecture course.

Additionally there will be some workshop coursework.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 30 Coursework N/A
Exam - Spring Semester 70 BIOCATALYSIS II - INDUSTRIAL APPLICATIONS OF BIOCATALYSIS 2

Syllabus content

(a) Biocatalysis versus chemical catalysis

Understanding when to use a biocatalyst for a chemical problem.  Advantages/disadvantages of biocatalysts compared to traditional chemical reactions and hetereogeneous/homogeneous catalysis.  Mild reaction conditions, excellent stereo-, chemo- and regio- selectivity versus substrate specificity, product inhibition, lack of catalyst robustness, cofactor recycling.

(b) Isolated enzyme systems and whole cell systems.  Free and immobilized enzymes for biocatalysis.  Water versus organic solvent.

(c) Enzyme structure – primary, secondary, tertiary and quaternary structure. The amino acids, important side chains for reactivity.  Active site, lock and key and induced fit models.

(d) Enzyme kinetics.  The Michaelis-Menten equation.  Product inhibition, cofactor requirements and how they relate to reactor design.

(e) Cofactors – especially NADH in oxidoreductase enzymes.  Recycling of NADH.

(f) Kinetic resolution and dynamic kinetic resolution.

(g) Directed evolution for the development of bespoke biocatalysis.

(h) Enzyme applications.

  • Hydrolase enzymes – lipases, esterases, proteases etc. with specific examples and mechanism.
  • Lyases – e.g. Aspartase, tyrosine-phenol lyase
  • Isomerases – e.g. glucose isomerase
  • Transferases – e.g. aminotransferases, PLP as cofactor
  • Ligases
  • Oxidoreductases – dehydrogenases, oxidases, oxygenases, peroxidases

CHT225: Practical Catalytic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT225
External Subject Code F100
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module trains students to use a variety of research methods and techniques applicable to catalysis, thus equipping them with a range of skills, which they can apply to modern laboratory and industrial scale research.

The module will comprise practical work in each of the three delineated areas of catalysis – namely heterogeneous catalysis, homogeneous catalysis and biocatalysis

On completion of the module a student should be able to

Knowing(these are things that all students will need to be able to do to pass the module):

  • use equipment appropriate to the experiments in a safe and correct way;
  • obtain and act upon safety and hazard information for chemicals;
  • use and apply some of the techniques necessary for the preparation of heterogeneous catalysts;
  • use and apply simple techniques for the isolation of an enzyme from a natural source and assess its concentration;
  • prepare selected organometallic complexes and employ them as homogeneous catalysts;

Acting(Performance in this area will enable students to achieve more than a basic pass):

  • assess the activity of different types of catalyst isolated from various sources;
  • interpret experimental data and make deductions in the light of an existing model for a system;
  • put new experimental data into the context of what was already known;

Being(Performance in this area will enable students to achieve more than a basic pass):

  • appreciate the context of the experiments and research undertaken;
  • prepare a concise account of previous work on a topic from a survey of the literature.

How the module will be delivered

This module will be practical based and so will be delivered as a series of experiments taking place either in the School’s teaching laboratories or in some of the research laboratories.

Skills that will be practised and developed

Discipline Specific (including practical) Skills:

  1. The student will acquire new skills in the area of practical synthesis within a modern laboratory environment.
  2. There will be enhancement of previous spectroscopic knowledge through further study and experiment application.

Transferable Skills:

  1. Experience of team working;
  2. Experience of presenting and assessing data in front of a critical audience;
  3. Writing an account of research in a format suitable for publication in a peer reviewed journal.

How the module will be assessed

The module will be assessed by a combination of written reports and oral presentations.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Preparation and analysis of heterogeneous catalysts – this will include a literature investigation with students giving an oral presentation of their findings.

Extraction and analysis of biocatalysts from natural and commercial sources.

Preparation and analysis of homogeneous catalysts.


CHT226: Bioinorganic Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT226
External Subject Code F120
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Ian Fallis
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Many key processes in biology are enabled by metal ions such as calcium, iron, copper and zinc. In this module the biological functions of a wide range of elements are examined with a particular focus upon the functions of metal ions and their catalytic roles in biology. The module will correlate the fundamental coordination chemistry of metal ions to the wide range of redox, Lewis acidic and structural roles they play in biological structures.

On completion of the module a student should be able to

  1. Describe the range of functions of metal ions in biological systems.
  2. Explain types and classes of metal ligand interactions in metalloenzymes.
  3. Classify the types of metalloproteins and co-factors that incorporate transition metal and main group ions.
  4. Understand from an evolutionary perspective the need for transition metal ions in biological systems.
  5. Classify metalloenzymes by reaction type and illustrate with relevant examples.
  6. Understand the mechanisms of metalloenzyme promoted chemical transformations.
  7. Understand and illustrate the structural roles played by metal in biological environments.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will be delivered in 22 1-hour lectures, 3 1-hour workshops, 1 1-hour tutorial and 1 1-hour revision session.

Skills that will be practised and developed

On completion of the module a student will be able to:

  • Classify complex systems;
  • Analyse and understand the mechanisms in bioinorganic chemical systems;
  • Correlate fundamental chemical properties of the elements with their roles in biological systems.

How the module will be assessed

A written exam will test the student’s knowledge and understanding as elaborated under the learning outcomes. The coursework will allow the student to demonstrate his/her ability to judge and critically review relevant information.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 30 Workshops N/A
Exam - Spring Semester 70 BIOINORGANIC CHEMISTRY 2

Syllabus content

  • ‘Inorganic’ Elements in biology, summary and overview
  • Amino acids, peptides and nucleic acids as ligands
  • Coordination chemistry of biological molecules
  • Roles, choice, transport, and storage of metal ions
  • Metalloenzymes - classification
  • Entatic State Hypothesis
  • Synthetic Analogue Approach
  • Catalytic antibodies - ferrochelatase
  • Non-redox enzymes (hydrolases, phosphatases)
  • Dioxygen – generation, uptake transport and storage, Fe and Cu; heme catalysts
  • Electron transport
  • Fe/S & non-heme Fe and redox
  • Photosynthesis - Ca/Mn, Mg – light harvesting and water splitting, Plastocyanins, Azurins
  • Protective enzymes – SODs, catalase, peroxidase
  • Bioorganometallic Chemistry-B12, CO
  • Hydrolases, hydrogenases, nitrogenases, reductases
  • Structural roles of metals in biology  
  • Non-nitrogenase Mo and W
  • Biomineralisation
  • Bioinorganic toxicology and disease conditions

CHT228: Asymmetric Synthesis of Pharmaceuticals and Natural Products

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT228
External Subject Code F160
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Thomas Wirth
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module consists of a range of examples exposing the students to sophisticated methods in stereoselective synthesis. Building on previous knowledge, advanced methods for stereocontrol in total synthesis, preparation of enantiomerically pure drug molecules, development of stereoselective rearrangement processes as well as the introduction of various enabling technologies will be the main focus of this module. Throughout, the ability to extract stereochemically relevant information from complex syntheses will be a major focus. 

On completion of the module a student should be able to

Knowledge 

  • Appreciate the range of synthetic methods available to prepare enantiomerically pure molecules. 

  • Know the strategies and reagents required to generate and implement new stereochemical elements within target-oriented syntheses. 

  • Identify key problems in both, small scale academic synthesis and large-scale industrial synthesis of stereochemically pure compounds. 

  • Identify different reaction technology equipment and summarise the key criteria to consider before using it. 

Understanding 

  • Principles and strategies of stereoselective alkene functionalisation 

  • Understand main principles in the use of enabling technologies and related industrial issues together with application to target molecules. 

  • Recognize where organocatalysis can be applied in synthesis and which strategies in this area are available. 

  • Explain when alternative tools and techniques may offer significant benefit to a desired reaction outcome. 

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback. 

This module will be delivered in 10 two-hour lectures, supplemented by 4 1-hour class tutorials, and consists of three blocks, each covering a different aspect of asymmetric synthesis. An initial set of lectures will be used to revise already known principles and reactions and introduce novel methods that can be used to tackle certain problems in asymmetric synthesis together with their theoretical background and any strengths or weaknesses associated with them. These will be followed by three units in which such methods are applied to chemical problems. 

Skills that will be practised and developed

Ability to analyse stereochemical problems and provide synthetic solutions.

How the module will be assessed

The module will be assessed by a combination of coursework (30%) and written examination (70%). 

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 70 Asymmetric Synthesis of Pharmaceuticals and Natural Products 2
Written Assessment 30 Problem-based assignments N/A

Syllabus content

Alkene Functionalisations 

Introduction to advanced asymmetric synthesis. Stereoselective functionalisations of double bonds: Briefly revising Sharpless AE and ADH, Jacobsen, then introduction of other electrophilic reagents including selenium- and iodine-based compounds.  Applications in total synthesis and the synthesis of bioactive compounds will be discussed. 

Enabling Tools for Organic Synthesis 

As synthesis moves in to the modern era so too does the way in which chemists can conduct chemistry. This part of the course introduces the technical considerations needed for using existing and futuristic synthesis tools such as microwave reactors, photochemical reactors, electrochemistry and continuous flow chemistry. Important factors are being considered when conducting reactions using these methods, there will also be a strong focus on the types of synthetic chemistry suited to these modes. 

Organocatalysis 

Organocatalysis is defined as the use of a sub-stoichiometric amount of an organic molecule to accelerate the rate of a chemical reaction. This part will serve as an introduction to the diverse and exciting field of organocatalysis and will specifically cover: a historical perspective; benefits and limitations; catalyst synthesis; covalent and non-covalent organocatalytic activation modes; selectivity (regio-, diastereo- and enantiocontrol); applications within industry; applications towards the synthesis of biologically active compounds. 

 


CHT229: Advanced Techniques in Organic and Biological Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT229
External Subject Code F160
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Niklaas Buurma
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

In this module, the application of physical techniques and artificially modified biomolecules to problems in structure and mechanism in biological chemistry research will be discussed. Students will appreciate what information can be gained from each technique and learn how to plan experiments and interpret the resulting data for probing structure, dynamics and reactivity. 

On completion of the module a student should be able to

  • decide which experimental techniques are most appropriate for solving problems in biological chemistry; 

  • critically evaluate results and interpretations of chemical, physical and biological techniques to address complex problems; 

  • decide which (bio)physical techniques are appropriate for the study of interactions. 

  • interpret the results of biophysical interaction studies as applied to interactions between biomacromolecules, and between small molecules and biomacromolecules; 

  • apply previous knowledge of photo-chemistry in a biological context and critically discuss results; 

  • interpret data from NMR and X-ray crystallography to get structural information for protein-protein interactions and protein-small molecule interactions; 

  • critically discuss enzyme catalytic mechanisms based on enzyme structure.  

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback. 

This module will be delivered in 10 two-hour lectures, supplemented by 3 1-hour class tutorials, covering different aspects of organic and biological chemistry. A series of lectures will introduce the methods that can be used to tackle problems in this area, analytical techniques involved and the theoretical background as well as any strengths or weaknesses associated with them. This will be further broadened and deepened in the class tutorials. 

Skills that will be practised and developed

Solution of problems by application of knowledge from different areas of chemistry, physics and biology and interpretation and critical discussion of experimental data. 

How the module will be assessed

The module will be assessed by a combination of coursework (30%) and written examination (70%).

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 70 Advanced Techniques in Organic and Biological Chemistry 2
Written Assessment 30 Problem-based assignments N/A

Syllabus content

Spectroscopic techniques 

Principles of UV/Vis, fluorescence, FRET, circular dichroism, vibrational circular dichroism spectroscopies as used in biophysical studies. The use of temperature-dependent spectroscopy to obtain thermodynamic data. Data acquisition and interpretation. 

  

Solution calorimetric techniques 

DSC and ITC. Data acquisition and interpretation. 

  

Other techniques 

Further biophysical techniques, including surface plasmon resonance (SPR); SPR instrumentation; SPR methods for determining equilibrium constants and kinetics; biolayer interferometry; SwitchSENSE; Mass spectrometry for study of biomolecules; electrochemical techniques and other modern techniques in biophysical chemistry. 

  

Data analysis 

Applications of these techniques to the study of biomolecular structure and interactions, including data analysis and estimation of error margins. 

Application of 1D and multi-dimensional Nuclear Magnetic Resonance (NMR) for molecular interactions; Introduction to X-ray crystallography for acquiring atomic details of biomolecular structures; computation based on reliable structure information. Introduction to protein engineering; rationale for engineering proteins and introduction to protein engineering strategies; mutagenesis, protein libraries.  


CHT231: Advanced Magnetic Resonance Spectroscopy: Principles and Applications

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT231
External Subject Code F100
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Damien Murphy
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

Magnetic resonance techniques, including NMR and EPR, are extremely powerful tools for investigating the structure and dynamics of molecules. This module offers the student the opportunity to study the underlying physical principles of NMR and EPR in the solid state, and the surrounding magnetic interactions that determine the appearance of the experimental spectra. Coverage of conventional principles in magnetic resonance, showing how the resonance frequency of a nucleus (or electron) is affected not only by the applied field but also by the electronic environment and surrounding nuclei, will be presented to the students. A more advanced EPR technique called ENDOR, where EPR and NMR transitions are simultaneously monitored, will also be introduced in both liquid phase and solid phase conditions. Particular emphasis will be devoted to the analysis of NMR and EPR spectra in the solid state. The anisotropic interactions responsible for the broad and more complex spectral line shapes experienced in the solid state (compared to the isotropic profiles experienced in the liquid state) will be treated using a series of examples. The advanced methodology of angular selective ENDOR, used to analyse and extract structural information, for paramagnetic species in frozen solution, will also be treated.

On completion of the module a student should be able to

  • Understand the origin of the Zeeman interaction;
  • Understand the importance of spin angular momentum and the spin magnetic moment in magnetic resonance spectroscopy;
  • describe the behaviour of nuclear and electron spins in an applied magnetic field;
  • understand the role of spin angular momentum as the foundation stone in NMR and EPR;
  • describe the importance of magnetic interactions, namely spin-spin coupling, as a vital source of information; 
  • understand the nature of anisotropic interactions in the solid state, and how they dictate the shape of the spectra;
  • understand how various magnetic interactions including electron Zeeman interactions, zero field splitting, hyperfine interactions, nuclear Zeeman interactions, and quadrupole interactions, can also be extracted from the EPR spectrum;
  • know how dynamic, as well as structural, information can be accessed in the solid state, and understand the importance of the time-frame of the NMR techniques in dynamic studies;
  • discuss the approaches taken to record NMR spectra in solid state;
  • describe how the ENDOR technique is performed and the role of saturation and relaxation phenomena in acquiring ENDOR signals with optimal amplitudes;
  • describe how the angular selective ENDOR methodology is applied to study paramagnetic systems in the solid state.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will be delivered in 10 two-hour lectures, supplemented by 4 one-hour class tutorials.

Skills that will be practised and developed

On completion of the module a student should be able to:

  • link formal equations to observed NMR/EPR spectra;
  • interpret experimental observations in terms of the molecular and structural properties of the system;
  • select appropriate techniques for determination of structure in solution or solid state for a range of chemical situations;
  • assess the advantages/disadvantages of the different techniques for each particular purpose and chemical problem;
  • appreciate the steps involved in the analysis of modern magnetic resonance experiments;
  • understand how NMR/EPR may be used to study problems of general chemical interest;
    • use qualitative arguments to develop a theoretical description of magnetic resonance phenomena;
      use quantitative measurements to verify or disprove theoretical models.

How the module will be assessed

The module will be assessed by a combination of coursework (30%) and written examination (70%). The single assessed piece of open-book coursework or workshop, containing questions based on both the NMR and EPR components of the module, will be delivered during the course.

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 30 Workshops N/A
Exam - Spring Semester 70 Advanced Magnetic Resonance Spectroscopy: Principles and Applications 2

Syllabus content

Foundations in Solid State NMR: This part of the course will provide an introduction to solid-state NMR spectroscopy, focusing initially on relevant theoretical background and experimental techniques. The discussion of background theory will highlight the significant differences between solid-state NMR and liquid-state NMR, focusing on the main anisotropic NMR interactions that are important in the solid state. The discussion of experimental strategies will then focus on the techniques for recording: (a) broad-line solid-state NMR spectra (in which the anisotropic NMR interactions are studied), and (b) high-resolution solid-state NMR spectra (in which the aim is to record narrow-line spectra that resemble those recorded in liquid-state NMR). The course will then build upon these foundations by discussing the applications of solid-state NMR to investigate structural and dynamic properties of solids, highlighting the scope and limitations of different types of solid-state NMR technique. Several recent examples of the application of solid-state NMR to solve problems in solid-state and materials chemistry will be presented. Students attending the course will emerge with an appreciation of the types of problem that can be tackled successfully by solid-state NMR, and the particular NMR technique (or combination of techniques) is most suitable for investigating each type of problem.

Foundations of liquid and solid state EPR & ENDOR: The basic principles underlying the EPR technique will be covered, including coverage of the form of the spin Hamiltonian for systems in the solid state. This will initially be treated for the liquid phase, before considering the more complex case of the solid state. Anisotropy of the g and A hyperfine tensors, and the role of symmetry as manifested in the g/A frame will then be presented to the students. The theory and applications of angular selective ENDOR, based on the angular dependency of the EPR spectra, will also be covered in the lectures. Examination of the profiles of EPR spectra in the solid state will then be covered. The lectures will then cover the theory of ENDOR, with particular emphasis on the saturation and relaxation pathways important in this technique. The role of angular selection as a means of determining structural information for paramagnetic centres in the solid state will then be given. Examples of systems with low g anisotropy (no hyperfine interaction) leading to powder ENDOR patterns, and subsequently axial g anisotropy and axial hyperfine, leading so ‘single crystal-like’ ENDOR patterns will then be investigated. The students will then appreciate the experimental approaches taken to obtain EPR and ENDOR spectra of paramagnetic centres in the solid state (primarily in frozen solution) and the general methodologies subsequently involved in the analysis and understanding of the experimental data. Numerous examples of how to interpret solid state EPR 7 ENDOR spectra will be covered during the course.


CHT232: Key Skills for Postgraduate Chemists

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT232
External Subject Code F100
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr David Willock
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module introduces the background knowledge required for an MSc in a chemistry based subject. The course reviews general concepts in Organic, Inorganic and Physical Chemistry to equip students with the basic concepts on which the MSc modules build. The module will begin with a pre-assessment so that students can identify the components of the course most suited to their needs. The choice of components will be made in discussion with student personal tutors who will also act as mentors through the course. A compulsory component of the course will cover research standards and techniques.

On completion of the module a student should be able to

Knowledge

  1. Understand the requirement for independent learning at the MSc level.
  2. Appreciate the main methods for information gathering from literature and internet resources.
  3. Work to bring together concepts from a variety of resources to form an independent opinion without plagiarism.
  4. Appreciate background ideas across the main areas of chemistry of relevance to the MSc programme being studied.

Understanding

  1. Work within the School of Chemistry, learning methods and establishing communication with personal tutor.
  2. Understand the roles of staff members within the School, reporting procedures and expectations for delivery of assessed work.
  3. Apply general chemical concepts at the MSc level and to make links across sub-disciplines.

Skills

  1. Search the literature and collate of information.
  2. Demonstrate basic chemistry skills in the areas of Organic, Inorganic and Physical Chemistry.
  3. Use general concepts of the application of computational methods in chemistry.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will start with a formative assessment to identify the optimal choice of components for each student. Component selection will be made and recorded in the first personal tutor meeting.

Concepts will be taught via 10 2-hour lectures, with each student attending 5 optional components and the research standards lecture. Each lecture will be accompanied by an assessed workshop in the area. Workshop material will be introduced during the lecture session and relevant reference material identified. Students will then be expected to carry out independent learning in the area and submit their work against a deadline.

Skills that will be practised and developed

  1. Independent learning skills, use of electronic library resources.
  2. Assessment and understanding of chemical data.

 

How the module will be assessed

The module will be assessed wholly through coursewor.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Research standards and techniques: covering the use of electronic resources for literature and general chemical data.

Standard practices in the production of scientific reports and avoiding plagiarism.

The structure of the School of Chemistry at Cardiff, reporting procedures and methods of assessment. (SEG)

 

Optional components:

1. Structure and Mechanism in Organic Chemistry

2. Asymmetric Synthesis of Pharmaceuticals and Natural Products

3. Advanced Techniques in Organic and Biological Chemistry

4. Introduction to Quantum Mechanics

5. Molecular Modelling

6. Biosynthetic Approach to Natural Products

7. Bioinorganic Chemistry

8. Modern Catalytic Processes

9. Introduction to Statistical Mechanics


CHT235: Analytical and Structural Techniques in Chemical Biology

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT235
External Subject Code F163
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Louis Luk
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module will provide students with an introduction to the range of structural and analytical techniques that can be applied to diverse problems in chemical biology. Techniques applicable to proteins, nucleic acids, and low molecular weight metabolites will be discussed. Although the focus will be on experimental techniques, computational methods will also be considered. The ability to extract chemically relevant information from biomacromolecular structures will be explored.

On completion of the module a student should be able to

Knowledge

  • Know a range of structural and analytical techniques available to tackle problems in chemical biology.
  • Summarise the basic theory behind selected analytical and structural techniques.
  • Choose appropriate structural and analytical techniques for different problems in chemical biology.

Understanding

  • Evaluate the strengths and limitations of various techniques for tackling structural and analytical problems in chemical biology.
  • Discuss the results, and their limitations, from various structural and analytical techniques.
  • Activate and make connections with prior knowledge of chemical biology.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

The module will be delivered in 8 two-hour lectures, supplemented by 2 two-hour workshops and 4 one-hour class tutorials.

Skills that will be practised and developed

The ability to analyse structural and analytical data obtained using a range of techniques, and to extract chemically relevant information from the results.

How the module will be assessed

The module will be assessed by a combination of coursework (30%) and written examination (70%). Coursework will be either a problem based or data analysis based pieces of work.

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 70 Analytical and Structural Techniques in Chemical Biology 2
Written Assessment 30 Problem-based assignments N/A

Syllabus content

An overview of structural and analytical techniques in chemical biology, with a specific focus on a few key methods. In all cases, consideration will be given to the equipment itself, the basic theory underpinning the technique, the nature of the raw data obtained and the processing required to extract useful information. The strengths and limitations of the various techniques will be discussed, along with their applicability to different problems in chemical biology. The ability to obtain information about biochemical processes from structural and analytical information will be explored. Gene-editing by CRISPR/Cas9 will be used as an example to illustrate how different techniques can be used to study proteins and nucleic acids.


CHT237: Bio-imaging Applications of Coordination Chemistry

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT237
External Subject Code F120
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Simon Pope
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module consists of three main topics associated with the application of inorganic coordination compounds to biological and biomedical imaging: optical, magnetic resonance and radioimaging will be covered. The module will provide a brief technical background to each of the imaging modalities and then focus upon the use and application of metal coordination compounds in each. Aspects of synthesis, spectroscopic characterisation and molecular design will be described, and the ability to rationalise the relationship between complex structure and function (including the biological context) will be a fundamental focus.

On completion of the module a student should be able to

Knowledge

  • know the fundamental concepts and principles that underpin optical imaging, magnetic resonance imaging and radioimaging via SPECT and PET techniques.
  • understand the concepts that drive the ligand design and choice of metal ion for a given imaging application
  • know the synthetic pathways to the target species, and spectroscopic techniques required for elucidating the key physical properties of the imaging agents.
  • know the key methodologies for ensuring biocompatibility and complex stability in vitro and in vivo.

 

Understanding

  • understand how spectroscopic techniques can be used to underpin the design of imaging agents.
  • understand the pros and cons of different classes of metal complex species to a given imaging technique
  • appreciate the biological implications and restrictions associated with the different imaging modalities.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

This module will be delivered in 10 two-hour lectures, supplemented by 4 1-hour class tutorials, and consists of three distinct blocks, each covering a different imaging modality and the type of metal complex that can be applied to it.  A series of lectures will introduce these topics. Three workshops will be used to introduce students to the state-of-the-art via the primary literature.

Skills that will be practised and developed

Ability to rationalise ligand structure, metal complex physical properties, biocompatibility and subsequent applications to a given imaging technique.

The engagement with the primary literature and an ability to scientifically critique published material will be developed.

How the module will be assessed

The module will be assessed by a combination of coursework (20%) and written examination (80%). Coursework will be broken down into three short, problem-based pieces of work (equally weighted).

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 30 Workshops N/A
Exam - Autumn Semester 70 Bio-imaging Applications of Coordination Chemistry 2

Syllabus content

Optical imaging using Luminescence

Background on confocal fluorescence microscopy for cellular imaging

Background on photophysics – Stokes shift, Jablonski diagram, time resolved vs steady state measurements,  quenching pathways, types of emission, tuning emission through ligand design.

Types of TM-based lumophore including descriptions of ligand design, photophysics and applications to imaging and biocompatibility

  • d6 Ru(II), Os(II), Re(I), Ir(III)
  • d8 Pt(II)
  • d10 Au(I)

Types of Ln(III)-based lumophore including descriptions of ligand design, photophysics and applications to imaging and biocompatibility

  • visible emission using Eu(III) and Tb(III)
  • near-IR emission using Nd(III) and Yb(III)

 

Magnetic Resonance Imaging and Contrast Agents

Background on magnetic resonance imaging. The history and the basic principles of the experiment.

Background on the fundamental properties and design of T1 and T2 contrast agents.

Types of complexes used for T1 contrast- lanthanide, transition metal and organic molecules.

Types of complexes used for T2 contrast- lanthanides and transition metal clusters.

Using CEST and PARACEST for imaging.

Assessing new contrast agents – solubility, stability and the NMRD.

Dual mode imaging and the theranostic approach.

 

Gamma Radio-Imaging via SPECT and PET

Background to gamma imaging – physical basis of the techniques, data capture and imaging
Single Photon Emission Tomography (SPECT)
Positron Emission Tomography (PET) – general properties of PET/SPECT isotopes, half lives, imaging resolution, biological matching

Background to functional imaging vs. structural imaging

  • organ perfusion imaging, inflammation imaging, bone imaging (SPECT)
  • biologically active PET probes (FDG, F-DOPA, etc.)

Ligand design for SPECT and PET isotopes and metal complexes

  • Tc complexes for SPECT
  • Ga, Cu, Zr, Y complexes in PET

CHT238: Industrial Catalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT238
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module aims to give students a perspective on the current state of industrial heterogeneous catalysis processes.

The role of catalysts and their uses in energy and environmental applications and sustainable manufacturing applications will be described and discussed.

This module will include lectures from industrialists as well as academics to give the students an understanding of the importance of industrial catalytic processes and how these fit with commercial and societal needs.

On completion of the module a student should be able to

  • Students should be able to demonstrate the principles underpinning the use of catalysis for industrial processes
  • Explain the requirements and processes involved in commercialising an industrial process
  • Locate, synthesise and evaluate information from multiple sources
  • Retrieve, critically evaluate and communicate orally and in writing information from a variety of sources (literature, electronic databases).
  • Draw conclusions and propose hypotheses based on evaluation of the information obtained information.

How the module will be delivered

The module will consist of 6 × 2 hour lectures from different speakers involved in various aspects of catalysis in industry and academia. Students will have the opportunity to meet with the speakers to discuss the topic in more detail. Students will be expected to supplement these lectures with self-directed research of texts, web resources, specialist reviews and peer-reviewed literature. Students will be provided with guidance by a module tutor at two scheduled individual meetings.

Skills that will be practised and developed

Students will need to research and evaluate facts, ideas and opinions from multiple sources including lectures, personal discussions, specialist periodicals and books. Students will develop their ability to summarise and critically review potentially contradictory or incomplete information and opinions. Students will practice presenting complex ideas and arguments orally and through a written report to a professional standard with the use of appropriate IT.

How the module will be assessed

 

Students will be required to give a short oral presentation on a chosen topic related to critical reviews/themes of industrial heterogeneous catalysis and will be assessed on their choice of content, clarity, logical structure, performance and ability to answer questions. The exact topics of the presentation will be chosen by students with the guidance of the course or module tutor and will be related to the topics covered in the lectures.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

The module will be reassessed through additional written coursework and/or presentations over the summer. 

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Mandatory content

The course will cover a range of industrial chemical processes such as petrochemical processes, biorenewable processes, oxidation, hydrogenation and catalysis for environmental control.

 

Optional content

Students will be required to develop greater knowledge and understanding of selected areas for their chosen topic. The following is a representative, but non-exhaustive list of possible topics.

  1. Gold catalysts for the production of vinyl chloride monomer
  2. Catalysis for automotive applications
  3. Biofuels from biomass
  4. Steam reforming
  5. Methanol synthesis
  6. Assymetric hydrogenation

CHT239: Advanced Materials

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT239
External Subject Code F110
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jonathan Bartley
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

The module aims to develop an understanding of the synthesis, characterization, simulation and applications of

specific advanced materials in the modern chemical environment.

 

The course will cover modelling nanoparticles; colloid systems in industry and healthcare; heterogeneous catalysis

with nanoparticles and bulk catalysts; and the synthesis and characterisation of these advanced material

On completion of the module a student should be able to

 

Knowing (these are things that all students will need to be able to do to pass the module): 

 

  • Demonstrate awareness of different methods for synthesising advanced materials.  

  • Describe different techniques that can be for advanced materials characterization 

  • Explain the influence of the structure on the properties of different advanced materials. 

  • Understand the benefits and limitations of molecular modelling in probing material properties. 

  • Demonstrate some appreciation for the important factors in formulating a new colloidal product and understand the functional limitations on materials used for drug delivery compared to alternative applications. 

 

Acting (Performance in this area will enable students to achieve more than a basic pass): 

  • Identify the key methods for the characterisation of advanced, including their applicability and limitations. 

  • Understand and predict key properties of materials based on characterisation data. 

  • Predict the effect different external factors will have on the structure and properties of advanced materials. 

 

 

Being (Performance in this area will enable students to achieve more than a basic pass): 

 

  • Link synthetic methods for advanced materials with their properties and activity for different processes. 

  • Link desired observables with appropriate simulation methods. 

  • Design characterization plans to determine key performance indicators for advanced materials. 

How the module will be delivered

The module will consist of 10 × 2 hour lectures that will introduce the topics laid out in the syllabus that address the “Knowing” Learning Outcomes, while examples presented will show students how they may also demonstrate their achievement of the “Acting” and “Being” Learning Outcomes. 

Students will be expected to supplement these lectures with independent research of texts, specialist reviews and peer-reviewed literature.  

Tutorials (4 × 1 h) will be used to supplement the lecture material, go through worked examples, enhance problem-solving skills and develop the skills necessary to achieve the “Acting” and “Being” Learning Outcomes. 

Skills that will be practised and developed

Chemistry-specific skills will be focused on applying ideas from fundamental physical and inorganic chemistry to understand how these can be applied to advanced materials for different applications. Students will develop a detailed understanding of how properties of materials can be controlled by tuning the synthesis procedure and how advanced characterisation methods can be used to help derive structure activity relationships. The module will also involve a large element of problem-solving. 

How the module will be assessed

Summative assessment: The module will be assessed by a 2 h written examination that will test the student’s knowledge gained from the lecture course (“Knowing” Learning Outcomes) and the ability to solve problems by integrating this knowledge with previously unseen information (“Acting” and “Being” Learning Outcomes). 

 

The coursework will consist of 1 assessed workshops. This will allow the student to demonstrate his/her ability to use electronic and printed resources to locate relevant information and to critically review literature knowledge through the preparation of a short written report. Marks will reflect the extent to which students have met the module learning outcomes shown above. 

 

Formative assessment: Formative assessments and problem solving exercised will be used throughout the course and in the 4 tutorial sessions. 

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE: 

 

Students who are permitted by the Examining Board to be reassessed in this module during the same academic session will sit an examination (2h) during the Resit Examination Period. 

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 20 Written Assignments N/A
Exam - Autumn Semester 80 Advanced Materials 2

Syllabus content

Colloidal systems: This part of the module will focus on structure-activity relationships in colloidal systems relevant to important applications in industry and healthcare, plus advanced methods used for their characterisation. Topics will include: advanced characterisation techniques, structure activity relationships in surfactants, polymer solutions, polymer particle interactions, polymer surfactant interactions and a case study – colloids in drug delivery. 

Synthesis of heterogeneous catalysts: This part of the module will focus on the synthesis of catalysts and supports. It will include case studies of different catalyst systems. Different synthesis methods will be introduced such as sol-gel, hard and soft templating, antisolvent precipitation to prepare bulk catalysts and supports. Methods of preparing supported catalysts will also be covered including impregnation, deposition-precipitation and the use of pre-formed sols. 

Modelling nanoparticles: This part of the module will focus on nanoparticles and how they can be modelled. It will include mono and bimetallic nanoparticles, nanoparticle-support interactions and how these modify the structural and electronic properties and how the environment can change the functionality of nanoparticles. 

Characterization of advanced materials: This part of the module will focus on the general introduction of material characterization methods, including basic principles of diffraction, spectroscopy and electron microscopy techniques. Some real case applications will be introduced. 


CHT240: Training in Research Methods

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT240
External Subject Code F100
Number of Credits 20
Level L7
Language of Delivery English
Module Leader Professor Thomas Wirth
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This is a module of practical work, designed to familiarise learners with advanced research techniques used for experiments of a synthetic and/or instrumental nature, and with professional applications of information technology.

 

The module will also include exercises designed to develop skills in entrepreneurship, critical analysis, problem-solving, oral and written communication, and to enhance students’ employability.

On completion of the module a student should be able to

  • use equipment appropriate to the experiments in a safe and correct way;
  • obtain and act upon safety and hazard information for chemicals and chemical procedures;
  • recognise the relationship between spectroscopic properties (NMR and UV/vis) and molecular structure and symmetry.
  • summarise, explain and critically discuss the results by explaining the chemical principles behind each experiment;
  • write a concise report on all results obtained.

How the module will be delivered

132 h (44 x 3 h) laboratory classes, plus 11 h of seminars / workshops

Skills that will be practised and developed

Intellectual skills

a) draw conclusions about reaction mechanisms from the combination of experimental and spectroscopic data;

b) relate the experimental data to the underlying theory;

c) analyse problems and identify the critical decisions needed in designing approaches to solutions.

Chemistry-specific skills

a) prepare, isolate and purify organic and inorganic compounds using standard procedures;

b) manipulate air-sensitive compounds under an inert atmosphere;

c) prepare and isolate aqueous coordination compounds;

d) obtain and interpret IR and UV/vis spectra of organic and transition-metal compounds;

e) interpret NMR spectra of organic compounds and hence assess critically the outcome of a reaction;

f) assess the risks associated with the use of chemicals and apparatus;

g) record experimental data in an organised manner and present a written report and oral discussion clearly and concisely;

h) determine the most appropriate format for presentation of experimental data;

i) show scientific judgement and ability to select appropriate experiments to tackle a problem.

Transferable skills

a) write a concise and accurate report on a specified topic;

b) use appropriate software in calculation and modelling of structures and properties of substances;

c) analyse information critically and provide a critical report;

d) work more effectively in a team;

f) orally present solutions to problems, and argue cases for a particular outcome.

How the module will be assessed

This module will be assessed continuously on the basis of written reports, samples of compounds prepared, spectroscopic and analytical data, and performance in the laboratory.  There will also be contributions from an oral presentation, and assessment of the performance of small groups of students in the commercialisation exercise.

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

Practical work cannot be repeated after the scheduled time for the module is over. Reassessment for the module will therefore involve completing the written assessments based, either on the student’s own data or on data supplied for the experiments.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

Synthetic chemistry will include the preparation of a range of compounds on small and medium scale. Reactions will involve organic, organometallic and coordination compounds, manipulation of air-sensitive compounds, and characterisation and analysis using NMR, IR, UV and other techniques as appropriate.

Physical chemistry will include measuring fast kinetics using stopped flow methods, spectroscopy (rotation-vibration), surface analysis using data from x-ray photoelectron spectroscopy, scanning tunnelling microscopy and temperature programmed desorption and contact angle measurements.

Application of information technology in chemistry – molecular modelling.


CHT241: Application of Research Methods

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT241
External Subject Code F100
Number of Credits 20
Level L7
Language of Delivery English
Module Leader PROFESSOR Philip Davies
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module of practical work develops and applies principles and techniques learnt in CHT240. New experimental techniques appropriate to synthetic and instrumental projects will be explored and the relationship between theory and experiment will be illustrated in a number of practically based problem-solving exercises. As part of the general skills theme this module also involves a group project in which students work in teams to address aspects of a particular chemical problem. The teams write technical reports on their work and present the data to the whole class in a group discussion. Finally, students write an individual paper in the RSC Chemical Communications format presenting the findings from the class experiment.

 

A further individual task is to create a video presentation explaining to a general audience a chemical based issue.

On completion of the module a student should be able to

  • Use equipment appropriate to the experiments in a safe and correct way;
  • Obtain and act upon safety and hazard information for chemicals.
  • Suggest an appropriate experimental strategy to investigate a problem
  • Work with a team to create a group report and presentation

Write a scientific paper based on a number of different data sets. 

How the module will be delivered

This practical module consists of short mini-research tasks covering the areas of both synthetic and instrumental chemistry. In the synthetic laboratory, students will typically undertake five or six practical tasks and for each one, submit a literature survey and a report on their own experimental results. For the instrumental section, the students will work in small teams to investigate a specific problem set for the class, using cutting edge equipment based in research laboratories. Each team reports their findings to the class in the form of a report and presentation. Students then, individually, write up the class findings as a scientific paper. A final part of the module involves the preparation of individual video explaining some aspect of chemistry. Help is provided by the School for preparing the videos if needed.

Skills that will be practised and developed

Intellectual skills

  1. Interpret experimental data and make deductions in the light of an existing model for a system;
  2. Put new experimental data into the context of what was already known;
  3. Assess the current state of knowledge of a system from a literature survey.

 

Chemistry-specific skills

  1. Assess the risks associated with the use of chemicals and apparatus;
  2. Record experimental data in an organised manner and present a written report and oral discussion clearly and concisely;
  3. Competently carry out appropriate experiments to tackle a problem.

 

Transferable skills

  1. Prepare a concise account of previous work on a topic from a survey of the literature;
  2. Write an article suitable for publication in a peer-reviewed journal based on data derived in the laboratory and a literature survey;
  3. Prepare a video-based presentation on a chemistry topic.

How the module will be assessed

This module will be assessed continuously on the basis of written reports, samples of compounds prepared, spectroscopic and analytical data, and performance in the laboratory. The group presentation, group report and individual papers also contribute to the overall mark.

 

THE OPPORTUNITY FOR REASSESSMENT IN THIS MODULE:

 

 

Practical work cannot be repeated after the scheduled time for the module is over. Reassessment for the module will therefore involve completing the written assessments based, either on the student’s own data or on data supplied for the experiments.

Assessment Breakdown

Type % Title Duration(hrs)

Syllabus content

This practical module introduces some new skills in synthetic chemistry. It also involves applying knowledge from previous modules to interpret data from a number of advanced spectroscopic and microscopic methods.


CHT247: Modern Catalysis

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT247
External Subject Code 100417
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr Jennifer Edwards
Semester Spring Semester
Academic Year 2021/2

Outline Description of Module

This module consists of lectures and class tutorials that will develop many of the fundamental concepts in catalysis, and show how they can be applied to some of the major challenges in chemistry, including: 

·       Environmental protection (through control of NOx, VOC and CO emissions) 

·       Using catalysis to generate clean energy 

·       Upgrading low-value and waste products 

·       Fine and bulk chemical synthesis 

·       Replacing supply-limited precious metal catalysts by less rare materials 

The content will draw strongly on the complementary fields of nanoscience, solid-state chemistry, surface science, organometallic chemistry, and synthetic organic chemistry.  

On completion of the module a student should be able to

·       Relate catalyst structure to surface reactivity 

·       Explain relevant theory such as electronic metal-support interaction 

·       Compose hypotheses and propose detailed reaction mechanisms for homogeneous reactions 

·       Demonstrate understanding of bimetallic catalysis systems, and how these affect substrate conversion and product selectivity 

Appreciate and understand how ligand design enables better chemo-, regio- and stereo-control in homogeneous catalysis 

·       Propose original catalytic solutions to real-world problems 

More specifically: 

Knowing (these are things that all students will need to be able to do to pass the module): 

  • Demonstrate awareness of the application of heterogeneous and homogeneous catalysts for a range of modern processes and reactions. 

  • Demonstrate understanding of structure, function and activity of heterogeneous and homogeneous catalysts. 

  • Describe the fundamental principles and mechanisms of various catalysts. 

Acting (Performance in this area will enable students to achieve more than a basic pass): 

  • Evaluate experimental data from catalyst performance and relate this to catalyst characteristics. 

  • Propose mechanisms for a range of catalysed transformations covering a wide range of chemistry. 

  • Propose key catalyst characteristics to effectively catalyse a wide range of reactions that are important for modern processes. 

Being (Performance in this area will enable students to achieve more than a basic pass): 

  • Critically assess data relating to catalyst performance, communicating key concepts and characteristics, and suggest potential catalysts for unseen reactions. 

How the module will be delivered

This module consists of 10 lectures (each 2 hours) and 4 interactive sessions (1 hour class tutorials).  The lectures will cover the 4 main themes that are listed under Syllabus Content.  The class tutorials will comprise analysis of research publications.    

Skills that will be practised and developed

The skills acquired will prepare the student for the application of the principles of ‘green catalysis’.

  • Catalyst evaluation: Assessing the advantages and limitations of emergent catalysts and catalytic technologies
  • Catalyst design: Selecting the components of high-performance catalysts that can be regenerated and recycled
  • Process optimisation: Proposing strategies for optimising the performance (rate, selectivity, durability) of catalysts and catalytic reactors

How the module will be assessed

The module will be assessed by a combination of coursework (30%) and written examination (70%). 

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Spring Semester 70 Modern Catalysis 2
Written Assessment 30 Coursework N/A

Syllabus content

The syllabus will cover 3 main themes: 

(i)           Catalysts for environmental protection -  This module concentrates mainly on treatment of emissions from stationary sources, as well as water purification. There is particular emphasis on the fundamental aspects of the chemistry, in respect to catalyst preparation, microscopic, macroscopic and surface structure, and probing the catalytic mechanism. 

(ii)        Homogeneous catalysis in the 21stcentury  - This part of the module considers how established homogeneous catalytic systems can be improved in terms of both cost and environmental impact.  In particular, application of the principles of ‘green catalysis’ will be emphasised with regard to the nature of the catalyst, the chemical process itself and greener alternatives to established materials. 

(iii)        Grand challenges for catalysis –Fundamental catalyst studies can be translated to technology and process improvements, where lab scale discoveries are exploited on a commercial level, improving process efficiency using less toxic catalyst materials. Examples of novel production routes of fine chemicals, and processing of waste streams to value added chemicals will be illustrated. 


CHT313: Molecular Modelling

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT313
External Subject Code F170
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Professor Peter Knowles
Semester Autumn Semester
Academic Year 2021/2

Outline Description of Module

This module exposes students to the range of computational methods that can be applied to diverse chemical problems, from the structure and property of molecules to chemical thermodynamics, kinetics and reactivity. Methods for describing molecules, ranging from quantum chemical and molecular orbital methods for relatively small molecules to atomistic simulation of larger, more complex systems will be discussed. Throughout, the ability to extract chemically relevant properties from molecular modelling experiments will be a major focus.

On completion of the module a student should be able to

Knowledge

  • Appreciate the range of modelling methods available to tackle chemical problems.
  • Know the fundamentals of theories underpinning such methods.
  • Identify the key results obtained from calculations, and interpret these with regard to the physics/chemistry of the problem.

Understanding

  • Realise the strengths and limitations of various modelling methods for tackling chemical problems.
  • Understand the scope of particular methods, appreciate the errors involved and how to estimate and control such errors
  • Appreciate the trade-off between accuracy and computational resources.

How the module will be delivered

A blend of on-line learning activities with face to face small group learning support and feedback.

This module consists of four distinct blocks, each covering a different aspect of molecular modelling, delivered through five hours of lectures, and supplemented by class tutorials

Skills that will be practised and developed

Ability to analyse and critically assess various approaches to computational simulation of chemical systems.

How the module will be assessed

The module will be assessed by a combination of coursework (30%) and written examination (70%).

Assessment Breakdown

Type % Title Duration(hrs)
Exam - Autumn Semester 70 Molecular Modelling 2
Written Assessment 30 Problem-based assignments N/A

Syllabus content

A selection of applications across the spectrum of molecular modelling techniques, including the structure and properties of molecules and their potential energy surfaces, chemical energetics and thermodynamics, chemical reactivity and kinetics. 

Molecular Electronic Structure 

Correlated wavefunction and density-functional methods; electromagnetic properties; excited states; intermolecular interactions 

Model Force Fields 

Parameterised forms for bonded interactions; functional forms and methods for parameterisation; specifics for non-bonded interactions: charges, multipoles, Leonard-Jones & Buckingham potentials; application to organic and inorganic systems 

Electronic Structure for Catalysis Applications 

Hartree-Fock and Density-Functional theories for periodic solids; molecular and dissociative adsorption 

Molecular Dynamics  

Fundamentals of Molecular Dynamics; Born-Oppenheimer, Ehrenfest and Car-Parrinello dynamics; time propagation algorithms; periodic boundary conditions; radial distribution functions; thermodynamics of ensembles;&nb