Download Code: I1 Title: Heterogeneous Catalysis Lecturer: Prof S D Jackson

Code:
I1
Title:
Heterogeneous Catalysis
Lecturer:
Prof S D Jackson
Aims:
To provide students with an introduction to heterogeneous catalysis
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1.
State the definition of catalysis and describe the process of heterogeneous
catalysis in generic terms. (lecture 1)
2.
Describe different heterogeneous catalyst preparation methodologies and be
able to compare and contrast the catalysts produced by these
methodologies. (relates to part of lecture 1 and all of lectures 2 and 3)
3.
Illustrate the concepts of adsorption and catalytic sites and hence use these
concepts in the development of reaction mechanisms. (relates to all of
lectures 4, 5, 6 and 7)
4. Describe the processes of hydrogenation, dehydrogenation and base
catalysis and be able to use the underlying concepts to explain why specific
products are formed in a given reaction. (relates to all of lectures 5, 6 and 7)
5. Illustrate reaction mechanisms associated with a range of catalytic reactions.
(relates to all of lectures 4, 5, 6, and 7)
6. State the main causes of catalyst deactivation and describe in specific terms
how each can affect catalyst activity and selectivity. (relates to all of lecture
8)
Outline:
An introductory course in heterogeneous catalysis. The course will examine:
 A number of catalytic reactions looking at the adsorption process and the
mechanism;
 It will cover the preparation of catalysts and their use in specific
processes;
 The course will also study the analysis of data obtained from a catalytic
reaction and how it can be used to determine the mechanism;
 Catalyst deactivation.
Code:
I2
Title:
Main Group Chemistry
Lecturer:
Dr A Ganin
Aims:
The course builds upon the knowledge gained in years 1 and 2. It will expand
on the ideas of bonding through the use of examples from main group
chemistry. The student will also learn about some of the general chemistry of
these elements (particularly groups 13 – 16) in addition to some detailed
study of specific areas, including oxides, fluorides and boron hydrides.
Intended Learning Outcomes:
By the end of this lecture block students will be able to:
Outline:
1.
Apply molecular orbital theory as a description of bonding in simple discrete
molecules.
2.
Recognise situations when more unusual types of bonding occurs:
Specifically; delocalised interactions such as 3 centre 2 electron bonds, the
occurrence of p-p bonding in the main group compounds.
3.
Apply their knowledge of the general basic chemistry of the main group
elements and the trends in the chemistry of elements to the properties and
reactivity of new compounds.
4.
Show a detailed knowledge of some specific groups of compounds, including
the chemistry of boron hydrides.
5.
Apply Wade’s rules to boron hydrides, Zintl ions and cluster compounds.
6.
Apply the knowledge and principles contained in 1 - 5 to unknown situations.
 Chemistry of some simple halides (group 13 -16), as electron rich and
electron deficient compounds.
 Coordination geometry isomerism and fluxionality (e.g. in PF5).
 Using molecular orbital theory to understand bonding, structure and
relativity in these compounds.
 Simple boron hydride chemistry and the semi-delocalised 3c-2e bonding
picture.
 Complex boranes - closo, nido and arachno cages and the use of Wade’s
rules in structure prediction.
 Extension of Wade’s rules to clusters and Zintl ions.
 The occurrence of homodinuclear and heterodinuclear p-p bonding in
main group compounds; including group 14, 15, and 16, borazines and
boron nitride.
Code:
I3
Title:
Coordination Chemistry
Lecturer:
Prof. M Murrie
Aims:
To give an overview of the coordination chemistry of the transition elements;
to emphasise the differences between the chemistry of the first row elements,
the second and third row elements and the lanthanide elements; to explain
the electronic spectra and magnetic properties of transition metal ions.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1. Explain the basic concepts of coordination chemistry: d-orbital shapes; coordination number and geometry; chelate effect; LFSE; kinetic and
thermodynamic stability.
2. Identify the type of coordination chemistry shown by the first row elements
and how and why the chemistry of the second and third row elements differs
from this.
3. Recognise how the chemistry of the lanthanide elements differs from that of
the transition elements.
4. Explain the origins of the electronic spectra of transition metal ions.
5. Summarise the magnetic properties of transition metal ions.
6. Solve problems involving coordination chemistry.
Outline:



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Revision of level 1 and 2 chemistry;
Basic concepts of transition metal and co-ordination chemistry;
Exemplification of first row chemistry;
Contrast of first row, second and third row chemistry and lanthanide
element chemistry. Spectroscopy of dd and charge transfer
transitions;
Single-ion magnetic properties.
Code:
I4
Title:
Organometallic Chemistry
Lecturer:
Dr D Price
Aims:
To consolidate and build on previous Level 1, 2 & 3 courses on the transition
metals, to develop ideas on their organometallic compounds with respect to
type, bonding and reactivity.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1. Describe the types of organometallic ligands found (both -donors and -acid
ligands) and the basic reaction types associated with the more common ligands,
i.e. oxidative addition, hydride migration, reductive elimination.
Outline:
2.
Describe the reasons why metal-alkyl complexes are unstable and the four main
pre-requisites for the -elimination mechanism. Describe the experimental
evidence for this mechanism. Explain how a knowledge of four main prerequisites for the -elimination mechanism can be applied to the synthesis of
stable metal-alkyl compounds
3.
Evaluate the formal oxidation states and d-electron counts of transition metal
organometallic compounds, and be able to relate these to the types of ligand in
the complex. Explain synergic bonding using simple molecular orbital theory and
hence explain why certain ligands such as CO are able to stabilise metals in
very low oxidation states. Describe the syntheses of some super-reduced
carbonyl compounds. Describe the Dewar-Chatt-Duncanson model of bonding
between an olefin and a transition metal and describe the experimental evidence
for this model, in terms of bond distances and bond angles and barriers to
rotation as observed in the NMR spectra.
4.
Describe the types of complexes that hydrogen can form with transition metals,
such as hydrido compounds, and compounds with dihydrogen ligands. Describe
the experimental evidence for “non classical” hydrides, and be able to explain
how T1 NMR measurements are used to characterise these dihydrogen
complexes.
5.
Describe the metal core structure of carbonyl clusters with delocalised metalmetal bonds, Evaluate the cluster electron counts and explain how they are
related to boranes via extensions of Wade’s Rules.
 18-electron rule;
 Properties and synthesis of organotransition metal compounds and their
reaction types;
 Synergic bonding in -acid ligands like CO and simple olefins;
 Metal-metal bonds in carbonyl compounds and clusters;
 Metal-hydride compounds.
Code:
I5
Title:
Solid State Chemistry
Lecturer:
Prof D H Gregory
Aims:
To advance understanding of the structure and properties of common
inorganic solids.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1. Recognise the structures of some common inorganic solids including spinels.
2. Recognise the electronic properties of solids as applied to metals,
semiconductors and insulators by application of band theory.
Outline:
3.
Recognise the factors affecting electronic conduction (band gaps) in
inorganic solids.
4.
Recognise point defects in solids and the relationship of defect concentration
to temperature.
5.
Recognise the various magnetic properties exhibited by solids and their
origin.
6.
Discuss and answer unseen questions, including calculations, on the
relationship between structure and properties in inorganic solids.
 Study of the structures of various common inorganic solids;
 Electronic properties of solids investigated using band theory, p and n
type semiconductors and factors affecting conduction in inorganic solids;
 Point defects and ionic conductivity;
 Magnetic properties of inorganic solids;
 Discussion of some practical applications of electronic and magnetic
properties.
Code:
I6
Title:
Biological Inorganic Chemistry
Lecturer:
Professor L Cronin
Aims:
To provide an appreciation of the role of the inorganic elements, primarily
metal ions, in biological processes; to explain how chemists determine the
structure. Introduction to metalloproteins.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
Outline:
1.
Summarise the basic reasons for the incorporation of metal ions in life and
be able to discuss the concentration of metal ions in the biosphere and living
organisms. List examples of biological ligands, outline the metal ions used in
life and their broader uses.
2.
Write about examples of metals in proteins – how to study metalloproteins
and to discuss modelling studies. Provide examples of choice and uptake
and assembly of metal ions with a focus on Iron transport and storage and
sequestration.
3.
Explain the Electron transfer in proteins with respect to: Redox potentials,
Aerobic respiration, Mitochondrial transport chain, Protection against oxygen
and compare with Catalase Peroxidase BSOD.
4.
Summarise how life facilitates oxygen transport and storage.
5.
Understand and explain the process of photosynthesis including the light and
dark reactions.
6.
Illustrate the types of zinc(II)-based metalloenzymes and to discuss the
reasons for life selecting zinc(II) and how some zinc-based metalloproteins
are examined.
7.
Write about the influence of Nucleic acids and zinc fingers in gene regulation
with respect to structure and function, Metal ions and DNA structure, Metal
ions and anti-cancer drugs – DNA metallation
 Introduction: What is biological inorganic chemistry and what areas does
it cover;
 Study of Metalloproteins: Which metals are selected by life and their
roles;
 Electron Transport and Oxygen Transport: The electron transport
chain and the transport of oxygen;
 Photosynthesis: The mechanism and process of photosynthesis
including dark and light reactions.
 Zinc-based metalloenzymes and metal based drugs: Lewis acids in
biology and their roles, metal drugs in life.
Code:
O1
Title:
Organic Spectroscopy
Lecturer:
Dr G. Bucher
Aims:
To gain knowledge of the physical basis of spectroscopic methods applied
to organic chemistry. To be able to interpret spectra to and elucidate
molecular structures.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1.
Derive a molecular formula from elemental analysis data and calculate the
degree of unsaturation.
2.
State the physical basis of vibrational spectroscopy.
3.
Evaluate vibrational spectra in order to elucidate the nature of functional
groups present in the molecule.
4.
State the physical basis of UV/Vis spectroscopy.
5.
Evaluate UV/Vis data in order to elucidate the nature and structure of
conjugated alkenes and arenes.
6.
State the physical basis of mass spectrometry.
7.
Evaluate mass spectra in order to elucidate molecular structures and
fragmentation pathways.
8.
State the physical basis of NMR spectroscopy.
9.
Evaluate NMR spectra in order to elucidate molecular structures.
10.
Derive molecular structures from a given set of spectroscopic information
(IR, NMR, MS, UV/Vis, elemental analysis)
Outline:
This course will give an overview about spectroscopic methods frequently
employed in the structural elucidation of organic compounds. Particular
attention will be given on the practical analysis of spectra.
Code:
O2
Title:
Organic Synthesis 1
Lecturer(s):
Dr A Sutherland
Aims:
To revise and expand organic synthetic transformations and to apply these concepts
to the synthesis of multifunctional organic compounds. The fundamentals of
retrosynthetic analysis will also be introduced.
Objectives:
by the end of the course students should be able
Outline:
1.
To illustrate the different approaches for the synthesis of carbon/carbon double
bonds including aldol condensations, eliminations and phosphorous based reactions.
2.
To define the broad reactivity of alkenes and highlight important reactions such as,
addition, ozonolysis, epoxidation, hydroboration and oxidation.
3.
To apply the different methods of formation of carbon / carbon single bonds for the
preparation of organic compounds.
4.
To illustrate functional group interconversions of all the major functional groups.
5.
To describe how chemoselectivity can be used for selective functional group
manipulation in both oxidations and reductions.
6.
To apply the rules of retrosynthetic analysis to target compounds and to design
synthetic routes to these compounds.
Synthesis of Alkenes:
 revise Aldol condensations and eliminations reactions;
 introduce the Wittig, Wadsworth-Emmons and Horner reactions;
 reduction of alkynes.
Reactivity of Alkenes:
 revise addition reactions;
 ozonolysis;
 dihydroxylation;
 epoxidation and subsequent opening;
 hydroboration;
 Diels-Alder reaction;
 Oxidation using transition metals.
Synthesis of C-C single bonds:
 traditional organometallic reagents (Li, Mg and Cu);
 Suzuki reaction.
Functional group interconversions:
 oxidation of alcohols, aldehydes and ketones;
 Baeyer-Villiger oxidation of ketones;
 chemoselective reduction of carbonyl functional groups;
 reductive amination;
 activation of alcohols and subsequent reaction with C-, N-, O-, S- and Pnucleophiles.
Case Study:
 Retrosynthetic analysis of a target compound and then design of a forward
synthesis using some of the aforementioned techniques.
Code:
O3
Title:
Controlling Stereochemistry
Lecturer:
Dr J. Prunet
Aims:
To introduce the principles of diasterereoselective and enantioselective
synthesis. To describe methods of measuring enantio- and diastereoisomeric ratios. To demonstrate the importance of six-membered rings
(whose properties will be revised) and conformational rigidity for
conformational control, particularly in transition states.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1.
Use accurately proper stereochemical conventions for drawing molecules
which owe their chirality to a centre, an axis or a plane of chirality.
2.
Identify the significance of enantiotopic and diastereotopic groups and faces.
Recognise and provide examples of enantioselective and diastereoselective
reactions. Rationalise selectivity in terms of diastereomeric transition states,
which have different energies.
3.
Recall chirally modified reagents such as chiral boranes, and explain their
modes of action in straightforward cases. Recognise the importance of both
steric and stereoelectronic factors in stereocontrol.
4.
Define and use appropriately the terms enantiomeric excess (ee) and
enantiomeric ratio (er).
5.
Suggest analytical methods (spectroscopic and chromatographic) for
measuring isomeric ratios. Conclude that determination of diastereomeric
ratio is more straightforward than that of ee. Recognise that identification of
the major isomer may not be straightforward but may be achieved by
correlation or by crystallography.
6.
Apply Felkin-Anh’s rule in nucleophilic addition to -chiral carbonyl
compounds.
7.
Identify chelation control in diastereoselective additions to - and -chiral
alkoxy ketones and related compounds and explain the observed selectivity
in such reactions.
8.
Recognise the importance of conformational rigidity in controlling stereo- and
sometimes regio-selectivity. Illustrate and explain the course of reactions on
cyclohexenes and related compounds.
9.
Understand catalytic enantioselective reactions.
10.
Apply the above in unfamiliar situations.
Outline:
 Introduction. Definitions, terms and conventions; drawing threedimensional molecules; chirality without a stereogenic centre;
 Reactions on achiral compounds. Achiral ketone + NaBH4; topism and
prochirality; importance of asymmetric synthesis; enantiotopic faces;
asymmetric reduction of prochiral ketones; (Ipc)2BCl and Alpine-boraneTM
and their mode of action; enantiotopic groups; desymmetrisation and use
of enzymes;
 Measuring the outcome. Enantiomeric excess; optical methods & their
drawbacks; physical separation of enantiomers; resolution; chiral
chromatography; spectroscopic methods; NMR on chiral compounds;
chiral derivatising agents, Mosher’s acid chloride etc.; determination of
absolute configuration;
 Reactions on chiral compounds. Nucleophilic addition to unfunctionalised
-chiral ketones; threo/erythro, syn/anti and l/u nomenclature; Cram’s rule;
Felkin-Anh rationalisation; chelation controlled attack; -chiral, -alkoxy
carbonyl compounds; ester, amine and silyloxy substituents; -chiral, alkoxy carbonyl compounds;
 Six-membered rings. Reminder of chair conformations; half chair
conformations of cyclohexene and its oxide; axial alkylation of 6-ring cyclic
enolates; ring opening of cyclohexene oxides and related compounds;
 Chiral catalysts. Enzymatic resolution, asymmetric hydrogenation,
enantioselective epoxidation and dihydroxylation, organocatalysis.
Recommended Reading
Clayden, Greeves, Warren & Wothers. Key phrases to look up: chirality;
prochirality; pro-R and pro-S; diastereoselectivity; stereoselective reactions;
cyclohexanes and cyclohexenes, conformations of; axial attack on
cyclohexenes; hydroboration.
Code:
O4
Title:
Mechanistic Organic Chemistry
Lecturer:
Prof R C Hartley
Aims:
To explain the factors that determine what products are formed in a reaction
and the mechanisms and rates of formation; to introduce ways of determining
mechanism and optimising reaction conditions.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
Outline:
1.
Explain the concept of microscopic reversibility, the Hammond postulate,
kinetics and thermodynamics, and be able to use the Arrhenius equation and
Go=-RTlnK.
2.
Construct and explain reaction co-ordinate and orbital energy diagrams.
3.
Recall and construct curly arrow mechanisms for a variety of reaction types
including substitutions at saturated centres (SN1, SN2 and intramolecular
displacements) by various nucleophiles (including enolates), eliminations to
form alkenes (E1, E2 and E1cB), and rearrangements.
4.
Recognise orbital overlap and conjugation and so predict and explain the
shape, relative thermodynamic stability and reactivity of molecules.
5.
Recognise and explain steric and stereoelectronic effects and so predict and
explain the shape, relative thermodynamic stability and reactivity of
molecules.
6.
Explain the role of orbital and electrostatic interactions in SN2 reactions.
7.
Recognise the role of proximity and entropic effects, and construct curly
arrow mechanisms for neighbouring group participation.
8.
Construct and carry out calculations using rate equations
9.
Explain and evaluate how temperature, concentration, solvent, and catalysts
(in particular nucleophilic) affect the position of equilibrium and the rate of
reactions and predict suitable conditions for proposed reactions.
10.
Interpret mechanistic evidence and propose experiments for distinguishing
between and determining mechanisms
 Revision of mechanisms of substitution at a saturated centre, elimination,
and acyl substitution;
 Reaction coordinate diagrams, thermodynamics and kinetics, solvents,
microscopic reversibility, Hammond postulate;
 Structural features affecting substitution and elimination reactions
including conjugation effects, orbital alignment (eliminations and
migrations),
electronic
strain,
other
stereoelectronic
effects
(hyperconjugation), HOMO-LUMO and electrostatic interactions (hard/soft
nucleophiles), steric effects, entropic effects, proximity effects (ring size,
neighbouring group participation, anchimeric assistance);
 Variables affecting substitution and elimination reactions including
temperature, concentration, solvent, catalysts (nucleophilic);
 Determining mechanism of reaction through structural evidence
(substrates, products, stereochemistry), kinetic evidence (order of
reaction, rate changes).
Code:
O5
Title:
Reactive Intermediates
Lecturer:
Dr G Bucher
Aims:
To provide a basic introduction to modern synthetic chemistry using radicals
and carbenes.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
Outline:
1.
Describe and illustrate the structure and stability of radicals and to recognise
the principle of homolytic bond cleavage including how to draw radical
mechanisms.
2.
Describe and illustrate the many methods for initiating and mediating radical
reactions and recognise the reagents used.
3.
Describe chain reactions using tributyltin hydride and various functional
group transformations using the reagent. Illustrate using the BartonMcCombie reaction, and reduction of thiohydroxamate esters.
4.
Describe radical cyclisation reactions using curly-arrow mechanisms. Apply
Baldwin’s rules and nomenclature.
5.
Recall electron-transfer reactions. Illustrate the use of dissolving metals,
samarium(II) iodide and low-valent titanium reagents (e.g. Birch reduction,
ketyl-olefin cyclisations and pinacol couplings).
6.
Describe and illustrate the structure and properties of carbenes (including
metallocarbenes and carbenoids).
7.
Describe synthetically useful reactions of carbenes. Illustrate the use of
cyclopropanation, insertion and rearrangement reactions. (e.g. SimmonsSmith cyclopropanation, intramolecular cyclopropanation, the Wolff
rearrangement (Arndt-Eistert homologation)).
 Properties and reactivities of important reactive intermediates, focussing
on radicals and carbenes;
 The structure and stability of radicals and the principles of homolytic bond
cleavage and radical mechanisms;
 Methods for initiating and mediating radical reactions, and the reagents
used;
 Chain reactions using tributyltin hydride and functional group
transformations (e.g. Barton-McCombie, reduction of thiohydroxamate
esters) as will radical cyclisation reactions (Baldwin’s nomenclature);
 Electron-transfer reactions using dissolving metals, samarium(II) iodide
and low-valent titanium reagents (e.g. Birch reduction of aromatics, ketylolefin cyclisations and pinacol couplings);
 Structure and properties of carbenes (including metallocarbenes and
carbenoids) and the synthetically useful reactions of carbenes including,
cyclopropanation, insertion and rearrangement reactions (e.g. SimmonsSmith, intramolecular cyclopropanation, the Wolff rearrangement (as part
of the Arndt-Eistert process)).
Code:
O6
Title:
Medicinal Chemistry
Lecturer:
Dr David France
Aims:
To illustrate the challenges associated with the discovery and development of
new medicines. In particular, the concepts of pharmacokinetics and
pharmacodynamics will be introduced. Several case studies will show the
application of these principles to real-world systems.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1.
Analyse a previously unseen structure to determine if it is “drug-like”.
2.
Identify different potential biological targets for drug action, and evaluate the
merits/problems associated with targeting them.
3.
Differentiate between competitive and non-competitive enzyme inhibitors, and
understand the kinetics associated with their use.
4.
Define and explain the importance of IC50, ED50, LD50, TI, and the pharmacokinetic
properties commonly referred to as ADME.
5.
Explain how prodrugs and bioisosteres can sometimes overcome poor pharmacokinetic
properties of a medicine.
6.
Describe the entire process of drug discovery and development using real world
examples such as migraine therapy, ACE inhibitors, anti-bacterial agents, anti-fungals,
and anti-viral medications.
Outline:
 Medicinal Chemistry background: the pharmaceutical industry,
 Types of biological targets.
 Pharmacodynamics: Enzyme kinetics (Michaelis–Menten and Lineweaver–Burk),
reversible and irreversible inhibitors
 Pharmacokinetics: ADME properties, including liberation and toxicity, the role of bioisosteres and prodrugs.
 Case studies:
o Indoles and Migraines: Fischer indole synthesis.
o ACE inhibitors: background on hypertension, Discovery, mechanism,
synthesis of ACE inhibitors.
o Anti-bacterial agents: sulfa drugs and penicillins. Discovery, mechanism,
synthesis.
o Anti-fungals: background, selective ergosterol binders, inhibitors of ergosterol
synthesis, Mannich reaction, imidazole containing drugs
o Anti-viral medications: background on viruses. DNA and RNA viruses.
Nucleoside analogues, and non-nucleoside analogues.
Code:
P1
Title:
Quantum Mechanics and Mathematics for Chemists
Lecturer:
Dr Anna Stradomska
Aims:
To introduce the basic principles of quantum mechanics and illustrate how
these concepts can be applied to a variety of chemical systems. The course
will include the presentation of some elementary mathematical procedures
necessary to derive and manipulate the mathematical expressions that
define the quantum chemical concepts. The mathematics presented will also
have application in other areas of the physical chemistry course.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1
Apply the mathematical concepts of differentiation, integration, differential equations
and complex numbers to chemical problems.
2.
Explain the concept of wave-particle duality and use it to interpret physical
phenomena.
3.
Recall the time-independent Schrödinger equation and explain its pivotal role in
quantum chemistry.
4.
Write the Schrödinger equation for simple potentials in 1, 2 and 3 dimensions.
5.
Solve Schrödinger equation for simple 1-dimensional potentials.
6.
Enumerate the properties of a wavefunction, and apply probabilistic interpretation of
a wavefunction.
7.
Write operators of a simple physical observables and use them to calculate
expectation (average) values. Contrast the expectation value with possible outcomes
of a single measurement.
8.
State the Heisenberg Uncertainty Principle in qualitative and quantitative terms, and
apply it to simple systems.
9.
For simple model systems presented in the lectures:
a) describe the model
b) write the Schrödinger equation
c) recall the mathematical form of the solutions of the Schrödinger equation
d) sketch the wavefunctions and corresponding probability densities
e) apply the model to calculate energy levels and spectroscopic transitions
10.
Apply the above to previously unseen examples.
Outline:

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Basic mathematical principles
Principles of quantum mechanics
Particle in a 1-dimensional box
Vibrational motion
Rotational motion
Code:
P2
Title:
Symmetry and Bonding
Lecturer(s):
Dr Hans Senn
Aims:
The first part of this lecture block deals with the practical aspects of molecular symmetry and provides an introduction into group theory. These ideas are
then applied to develop a bonding picture of polyatomic molecules in the context of molecular-orbital theory and to molecular vibrations.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1.
Identify the point group to which a molecule belongs.
2.
Explain the link between molecular symmetry and group theory.
3.
Explain the meaning of characters and representations.
4.
Construct reducible representations from atomic orbitals or displacement
vectors and reduce them to a sum of irreducible representations.
5.
Formulate how atomic wavefunctions combine to form molecular orbitals in
diatomics.
6.
Apply group theory to the construction of molecular-orbital diagrams of polyatomic molecules.
7.
Interpret MO diagrams in terms of chemical bonding and reactivity.
8.
Construct and interpret Walsh diagrams and explain the connection between
molecular structure and electronic configuration.
9.
Explain the origin of selection rules in electronic and vibrational spectroscopy.
10.
Outline:
Apply group theory to molecular vibrations and electronic transitions.
• Concepts of symmetry; symmetry elements and symmetry operations;
point groups.
• Fundamentals of group theory; reducible and irreducible representations;
reduction of reducible representations; identification of symmetry-adapted
linear combinations.
• Review of basic molecular-orbital theory; symmetry in MO theory.
• Construction and interpretation of MO diagrams and Walsh diagrams.
• Symmetry properties of electronic transitions and molecular vibrations; selection rules.
Code:
P3
Title:
Chemical Kinetics
Lecturer:
Prof D Lennon
Aims:
To illustrate how reaction kinetics can be applied to a number of disparate
chemical systems. The course builds on principles introduced in the kinetics
course presented in Chem-1. The course will illustrate the importance of
kinetics in chemical synthesis, the elucidation of reaction mechanisms and
catalysis.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
Outline:
1.
State why reaction kinetics are important throughout all branches of
chemistry.
2.
State the empirical treatment of reaction rates and to recall the linkage
between reaction kinetics and mechanism.
3.
Derive and manipulate kinetic schemes for a variety of chemical reactions.
4.
Calculate reactant (or product) concentrations as a function of time.
5.
Recognise the versatility of pseudo-order reaction conditions.
6.
Derive and manipulate kinetic reaction schemes for complex reactions:
concurrent and consecutive. Recognise the versatility of the steady-state
approximation.
7.
Recognise how the choice of a solvent may affect reaction rates.
8.
Describe the concepts of transition state theory and apply it to understand
how the choice of solvent may influence reaction rate.
9.
Demonstrate the importance of mass transfer properties to affect reaction
rates and product selectivity in heterogeneously catalysed liquid phase
reactions.
 Empirical treatment of reaction rates;
 Pseudo-order reactions;
 Complex reactions: concurrent and
consecutive;
approximation;
 Solvent effects on reaction rate;
 Heterogeneous catalysis.
8 lecture course + 2 tutorial sessions + 1 laboratory session.
steady-state
Recommended Book
P. Atkins and J. de Paula, Atkins’s Physical Chemistry, Oxford University Press, 9th Edition
(2010) ISBN: 978-0-19-954337-3
Code:
P4
Title:
Electronic Spectroscopy and Photochemistry
Lecturer:
Prof. M Kadodwala
Aims:
The objective of the course is to provide a general overview of electronic
spectroscopy and photochemistry
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1.
2.
3.
4.
Outline:
Summarise the basic principle of electronic spectroscopy in atoms and
molecules
Explain how the electronic states of atoms and molecules can be described
using term symbols
Recall specific examples of the application of electronic spectroscopy in
atoms and molecules
Summarise the basic physical and chemical principles of photochemistry will
be introduced
5.
Explain how the analysis of information on the rates of reactions can provide
an improved understanding of photochemical processes
6.
List and discuss examples of applications of photochemistry
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The principles of describing electronic structure in atoms and
molecules
The underlying principles of electronic spectroscopy
Applications of electronic spectroscopy
Photochemical principles
Photochemical kinetics
Applications of photochemistry
Code:
P5
Title:
Magnetic Resonance
Lecturer:
Dr Smita Odedra
Aims:
To introduce the physical basis of NMR spectroscopy and the interactions
determining the appearance of NMR spectra in solution. To describe modern
experimental methods for obtaining high-resolution NMR spectra. To give an
introduction of the challenges faced in obtaining high-resolution solid-state
NMR spectra. To describe the significance and process of relaxation. To
compare NMR and EPR/ESR and highlight their similarities and differences.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1. Describe the physical basis of NMR spectroscopy.
2. Describe the origin and predict the influence that major interactions (the
chemical shift, J-couplings, the dipolar interaction and quadrupolar
interaction) will have in determining the appearance of NMR spectra.
3. Describe the time-domain or Fourier transform method of acquiring NMR
spectra and state its advantages over older techniques.
4. Describe how molecular dynamics and conformational exchange will modify
the appearance of NMR spectra.
5.
Discuss mechanisms that influence NMR relaxation.
6. Describe the physical basis of EPR/ESR spectroscopy and the interactions
that determine the appearance of the spectra; compare these with NMR
spectroscopy.
7. Apply the theory and techniques introduced during this course to related
exercises.
Outline:
This lecture course will consist of a physical chemist’s view of NMR
spectroscopy and of its sister technique EPR (or sometimes ESR)
spectroscopy. The emphasis will be on understanding the method (both its
quantum-mechanical origins and its experimental practicalities) and the
spectra it produces, rather than on its everyday empirical use for determining
molecular structure.
Reading:
Physical Chemistry, Peter Atkins and Julio de Paula, Oxford University Press.
Nuclear Magnetic Resonance, Peter J Hore, Oxford Chemistry Primers (no.
32).
Understanding NMR Spectroscopy, James Keeler, Wiley, Chichester, 2005.
ISBN: 978-0470017876
Code:
P6
Title:
Biophysical Chemistry and Diffraction
Lecturer:
Dr Adrian J Lapthorn
Aims:
To discuss the noncovalent intermolecular forces in complex condensed
systems and how this applies to the stabilisation of biomolecular structures
and interactions. To describe a number of physical techniques and assess
their applicability to answer particular questions about the stability, form and
function of proteins. To give a detailed overview of diffraction theory and
highlight the information it provides about structure of materials.
Intended Learning Outcomes
By the end of this lecture block students will be able to:
1. Identify noncovalent interactions; namely, different types of electrostatic
interactions, hydrogen bonding and hydrophobic interactions.
2. Know what the “Levinthal Paradox” is and be able to calculate the effect for a
100 amino acid protein.
3. To be able to illustrate that there is a balance of opposing thermodynamic
forces involved in protein folding and other macromolecular interactions.
4. Using suitable equations that must be recalled, calculate molecular
interaction energies and thermodynamic properties of proteins.
5. To identify suitable experimental techniques for the study of macromolecular
conformations and interactions. Explain the fundamental principles of each
technique and state how they would apply to a given problem.
6. Explain how beams of monochromatic X-rays and neutrons can be obtained
and recall the different ways in which X-rays can interact with matter at the
atomic level.
7. Explain what is meant by Miller indices, State Bragg’s Law and use them to
calculate the scattering angle of a given reflection.
8. State what are atomic scattering factors and temperature factors, structure
factor, structure factor amplitude and phase and explain how they are related.
Recall that the observed structure factor amplitude depends on the positions
of atoms within the unit cell of the crystal.
9. Identify methods used to solve the crystallographic phase problem and
summarise how the methods are applied, listing the assumptions implicit to
each method.
10. List the necessary steps and calculations required to solve and then complete
a single crystal X-ray structure. Explain what is involved in each of the steps
and recognise why the order of the individual steps is important.
11. Explain the differences between single crystal neutron and X-ray
experiments. Recognise the different forms of diffraction and summarise their
uses.
Outline:
Non-covalent intermolecular forces; Thermodynamics of macromolecules;
Protein folding; Ligand binding; Molecular recognition; Biophysical techniques
for
determining the energetics of biomolecular processes. Source of X-rays;
interaction
of X-rays with matter; Braggs law; diffraction intensities; Miller indices; phase
problem; atomic scattering factors; effect of atomic vibration; structure factor
calculations; Fourier transforms; Patterson methods and Direct methods;
refinement
and completion of a structure; Powder diffraction and neutron diffraction