department of chemistry second year syllabus of chemistry second year syllabus 2 ... chemistry,...

Department of Chemistry

Second Year Syllabus

2004 - 2005

Department of Chemistry Second Year Syllabus 2

Contents Page Introduction to Second Year Chemistry.............................................................................................. 3 Inorganic II Laboratory............................................................................................................................................... 6 Lecture synopses................................................................................................................................... 8 Organic II Laboratory.............................................................................................................................................. 15 Lecture synopses................................................................................................................................... 17 Physical II Laboratory............................................................................................................................................... 28 Lecture synopses................................................................................................................................... 30


Department of Chemistry – Imperial College

INTRODUCTION TO SECOND YEAR CHEMISTRY Aims The second year of the degree in Chemistry aims to provide the students with an expanded and deeper understanding of the fundamental concepts required to rationalise and predict chemical reactivity. To achieve this goal the students study the behaviour of a wide range of chemicals (both organic and inorganic) and rationalise their behaviour using a theoretical framework (quantum mechanics and molecular thermodynamics). Furthermore, we aim to enhance the students understanding of important spectroscopic techniques used for characterisation of molecules (NMR, UV/IR and X-ray crystallography). These aims can only be achieved by continuing the combined theoretical and practical approach introduced in the first year. By the end of the year it is expected that the students have a good understanding of the factors affecting chemical reactions, the rationalisation of such factors and the ability to explain them within a theoretical framework based on basic quantum mechanics, thermodynamics and kinetics. Summary of Content The second year consists of 160 hours of chemistry lectures, 260 hours of practical work (one laboratory course each term) and three tutorials a week (in small groups of 4 to 6 students). In addition there are two courses which involve lectures and practical work which are compulsory, but cannot be pigeon holed in the traditional IOP format, Chemical Information Technology (CIT), 8 hours of lectures and 36 hours of practical, and Theoretical Methods in Chemistry, 8 hours of lectures and 18 hours of practical. For Chemistry with a Year Abroad students only, in place of the 260 hours of practical work they are required to perform circa 180 hours, comprising half each of the synthesis courses and all of the physical course, and all of the CIT and Mathematics courses. In addition they have language classes of circa 63 hours plus language laboratory. The second year is evaluated by exams (three examinations – inorganic, physical and organic – in June) and coursework (which consists of tutorial sheets, laboratory reports, etc). In the first two terms the coursework consists of the synthesis laboratory. The students perform a total of eleven experiments; within these experiments are a range of tasks ranging from the identification of an unknown compound by spectroscopy, computer assisted molecular modelling, chromatography and a synthesis project. Additionally, in the first two terms the students also engage in the CIT and theoretical methods practicals. In the Summer term the students are in the physical laboratory where they are split into two groups which alternate between standard, computer and instrumentation experiments. The physical laboratory experiments include electrochemical processes, infrared spectroscopy, Huckel molecular orbital theory and colloid scattering. The inorganic courses continue to concentrate on the development of the concepts of periodicity and inorganic reactivity through the use of specific examples for the main group elements. In parallel to this, are courses on the characterisation of inorganic compounds (covering NMR and X-ray). Transition metal chemistry is covered in depth with the use of crystal field theory, MO-theory and the 18 electron rule. There are course introducing organometallic chemistry, bonding and spectroscopic features, and bioinorganic chemistry, chemical elements in biology, mode of action of inorganic based drugs. The organic chemistry courses given during this year aim to expand the students knowledge of the principal functional groups, their properties and reactivity. Courses deal with the strategy of organic synthesis and C-C bond formation (electrophilic and nucleophilic carbon reagents) and functional


group interconversions (reduction of C-C multiple bonds, C-X bonds, oxidation of C-H with no heteroatoms etc).Three courses are intrinsically involved in cyclic organic chemistry, Alicyclic (conformation, reactivity and synthesis), heteroatomatic ( 5 – 6 membered heteroaromatic compounds) and pericyclic reactions. There is a complimentary introductory NMR spectroscopy course, c.f. inorganic NMR. Finally there are two courses with close overlap with physical chemistry, physical organic (mechanism) and polymer chemistry (properties, preparation and morphology). The physical chemistry component of the second year further extends the links between the atomistic and macroscopic understanding of chemistry. Thermodynamics, introduced in the Foundation Course, is addressed in more detail, initially at a macroscopic, classical level, and subsequently at a microscopic, molecular level. The transition from the microscopic to macroscopic is further illustrated by the electronic properties of solids course which builds on the QM course to rationalise the properties of metals, insulators and semiconductors. Electrochemistry and electrochemical kinetics deals with the processes affecting current flow in electrolytic solutions (Nernst, Butler-Volmer etc). Finally a course on Photochemistry introduces the chemistry of molecular excited states, and shows how such chemistry can be understood in the language of quantum mechanics.


Inorganic II


Synthesis Lab Braddock, Chris and Hill, Mike 216 hours: 24 h per week for 9 weeks Aims To provide continued development of laboratory skills, interpretation of data and report writing. Course structure Autumn term:

• Experiment 1: Identification of an unknown compound by spectroscopy; • Experiment 2: Preparation and addition of a Grignard reagent to isophorone; • Experiment 3: Cr(VI) oxidation of a secondary alcohol and derivatisation with 2,4-DNPH. • Experiment 4: An introduction to flash column chromatography; • Experiment 5: Preparation of bis(triphenylphosphine)copper(I) tetrahydroborate and study

of its thermal decomposition products • Experiment 6: Nitrosyl Complexes of Iron and Nickel; • Experiment 7: Nitration of cobalt(III) acetlyacetonate; • Experiment 8: Influence of ligand field tetragonality on the ground state spin; • Experiment 9: [Co(dinosar)]Cl3: An encapsulation complex prepared by a template reaction; • Experiment 10:Anomalous paramagnetism in some iron(III) chelates studied by the Evans’

NMR method. Experiments 1-4 compulsory, three from 5-10. Spring Term:

• Experiment 1: A three stage synthesis project including literature searching and safety assessment;

• Experiment 2: Ferrocene and its acetylation; • Experiment 3: Nickel(II) complexes of some Schiff base ligands; • Experiment 4: Identification of Stereochemical Isomers of [Mo(CO)4L2] by infrared

spectroscopy; • Experiment 5: Preparation of bis(triphenylphosphine)copper(I) tetrahydroborate and study

of its thermal decomposition products; • Experiment 6: Nitrosyl Complexes of Iron and Nickel; • Experiment 7: Nitration of cobalt(III) acetylacetonate; • Experiment 8: Influence of ligand field tetragonality on the ground state spin; • Experiment 9: [Co(dinosar)]Cl3: An encapsulation complex prepared by a template reaction; • Experiment 10: Anomalous paramagnetism in some iron(III) chelates studied by the Evans’

NMR method. Experiments 1 & 2 compulsory, either 3 or 4, one from 5-10. Objectives At the end of this course you should be able to:

• Write up and discuss / interpret their experimental results in a clear and coherent manner; • Set-up and conduct an experiment requiring heating with addition with the exclusion of

moisture; • Set-up and conduct a vacuum distillation, recording the distillation temperature and

pressure; • Set-up and perform column chromatography including tlc analysis of the fractions; • Recrystallize solids to constant m.p.; • Obtain m.p.’s, IR spectra and GC traces routinely; • Interpret IR, 1H NMR and simple ESR spectra;


• Calculate the magnetic moment of a compound using either a magnetic susceptibility balance or the Evans NMR method, and comment on this value

• Compare physical properties with the literature values and comment accordingly; • Identify an unknown compound by judicious interpretation of IR, NMR, MS and other

physical data and comparison with literature values on-line (Beilstein); • Obtain a suitable set of procedures given a single literature reference for a three step

synthesis of a given target molecule; • Write suitable risk assessments for the above.


Main Group Chemistry Hill, Mike 8 hours Aims To consider the chemistry of the s-block (groups 1 and 2) and p-block (groups 13 –18) elements and the factors that determine the stability, structures and reactivity of selected inorganic and organometallic compounds. To describe trends both across periods and down groups, founded upon the principles described in the first year course ‘Periodicity and Inorganic Reactivity’. Knowledge of material covered at that time (group oxidation states, trends in electronegativity and ionic radii etc.) is assumed. Structure Lectures 1-4: Classification of the technologically-relevant organometallic compounds of groups 1, 2, 13 and 14 in terms of decreasing polarity of the M–C bond and electron deficiency; recognition of how these factors determine the use of such compounds in synthesis and in industry. Material includes discussion of organolithium and Grignard reagents, the use of organo-group 13 compounds in synthesis and catalysis and a discussion of polyorganosiloxanes. Lectures 5-6: The chemistry of group 13 hydrides (boranes). Development of an electron-counting rationale to allow structure prediction in such compounds (Wade’s Rules). A molecular orbital rationalisation of the bonding in electron deficient cluster compounds. Isoelectronic species including carboranes. Lectures 7-8: Trends in the compounds of groups 15 and 16 in terms of their available oxidation states, reactivity and structures and the factors which determine their use as ligands in transition metal chemistry. Objectives

• An enhanced appreciation of how periodic trends affect the observed structures, reaction chemistry and applications of the s- and p-block elements.

• To develop a knowledge of the wide range of structures adopted by main group compounds and also an awareness of how structures and reactivity influence their use and application in both synthesis and industry.

Building upon This material from this course builds upon Periodicity and Inorganic Reactivity (1st year).

Looking forward to The material from this course will be the basis for lectures on Advanced Main Group Chemistry (3rd year).


Introduction to Organometallic Chemistry Gibson, Vernon 8 hours Aims The objective of this course is to introduce students to the metal-carbon bond, ligands capable of stabilizing metals in low oxidation states and supporting catalytically active metal centres. Structure Commencing with an historical introduction covering the industrial relevance of metal carbonyls, the first part of the course examines the structural diversity of metal carbonyl complexes, the bonding of CO to transition metal centres (the synergic bonding model) and the reactivity of metal carbonyls towards a number of substrates. Central to the prediction of likely stability of organometallic molecules is an understanding of the 18 electron rule and its applicability to a variety of ligand types. Other ligands studied include: tertiary phosphines, alkenes, dinitrogen, nitrosyls, alkyne and carbenes. A brief introduction to the use of transition metal complexes in important catalytic transformations is given, with emphasis on the alternation of 16 and 18 electron species, and the influence of co-ligands on catalyst activity and selectivity. Lecture 1: Metal carbonyls - industrial significance, types, synthesis, structure & bonding, stability

(18 electron rule), reactivity. Lecture 2: Tertiary phosphine complexes (M–PR3) - industrial significance, structure & bonding,

steric effects. Lecture 3: Metal–alkenes - structure & bonding (Dewar, Chatt, Duncanson model). Lecture 4: Related ligand systems - metal-dioxygen complexes, metal-alkyne, metal-dinitrogen,

metal-carbene. Lecture 5: Metal-nitrosyls (M–NO) – synthesis, structure & bonding, reactivity. Lecture 6: Metal-hydrides – characteristics, synthesis Lecture 7 & 8: Applications in Catalysis - alkene hydrogenation, hydrosilylation, hydroformylation,

alkene isomerisation

Objectives At the end of the course, students should be able to;-

• Determine the EAN for any given complex. • Describe spectroscopic and bonding features to various organometallic compounds. • Discuss the reactivity of a range or organometallic compounds. • Discuss the important features of organometallic catalytic cycles.

Building upon This material from this course builds upon Coordination Chemistry (1st year) and Transition Metal Chemistry (2nd year).

Looking forward to The material from this course will be the basis for lectures on Advanced Organometallic Chemistry (3rd year) and Inorganic Mechanistics and Catalysis (3rd year).


Bioinorganic Chemistry Davies, Robert and Hill, Mike 8 hours Aims This course will examine the role of metal ions in a number of biological systems in terms of their bioavailability, accumulation and function. A sound knowledge of previous courses on transition metal and main group element coordination chemistry will be required to fully rationalise nature’s ‘selection’ of a particular element in terms of its electronic/magnetic structure and resultant coordination behaviour. Lecture 1 (MSH): Chemical elements in biology. How/why do they exist in vivo? ‘Structural’ vs.

‘Functional’ elements. Relevant principles of inorganic chemistry. Introduction to ‘biological’ ligands. Biomimetic synthesis and useful physical techniques.

Lecture 2 (MSH): The cell’s mechanisms for the uptake of elements. The case of iron: uptake, transport and storage of ions. Ferritin and transferrins. Comparison to the ‘labile’ alkali metals (Na, K)

Lecture 3 (MSH): Redox processes and bioinorganic chemistry. Nitrogen cycle and fixation (vs. Haber Process). Nitrogenase enzymes and model systems.

Lecture 4 (MSH): Further Redox processes. Blue copper and iron/sulphur proteins. Photosynthesis and Photosystems I and II.

Lectures 5,6 (RPD): Oxygen uptake, storage and transport in biological systems. Haemoglobin and other oxygen storage proteins. Cytochrome-P450 and its synthetic mimics.

Lecture 7 (RPD): Non-redox active processes and zinc-based enzymes: carboxypeptidase and liver alcohol dehydrogenase.

Lecture 8 (RPD): Environmental inorganic chemistry: inorganic pollutants in the environment and their effect of biological process.

Objectives

• An appreciation of the biological function fulfilled by a variety of ‘inorganic’ elements. • An awareness of how the ‘simple’ coordination behaviour of metallic elements dictates the

behaviour of complex biological structures. • An appreciation of the importance of biomimetic species and their roles in revealing the

nature of complex biochemical processes. • Knowledge of the function of specific metal containing enzymes (nitrogenase,

carboxypeptidase and liver alcohol dehydrogenase), including a thorough appreciation of the role played by the metal centre(s) in these proteins.

• Knowledge of the function of specific metal containing proteins (Blue copper and iron/sulphur proteins. Photosynthesis and Photosystems I and II, haemoglobin, Cytochrome P-450), including a thorough appreciation of the role played by the metal centre(s) in these proteins.

• An appreciation of the danger posed to the environment and animal / human health by heavy metals and other inorganic pollutants.

Building upon This material from this course builds upon Transition Metal Chemistry (2nd year). Looking forward to The material from this course will be the basis for lectures on Metals in Medicine (3rd year).


NMR Methods in Inorganic Chemistry Britovsek, George and Hii, Mimi 9 hours Aims

• To develop a knowledge and understanding of NMR spectroscopy as applied to inorganic and organometallic systems.

• To gain familiarity with a wide range of different nuclei, both spin half and quadrupolar. • Prediction and interpretation of the appearance of multi-element NMR spectra. • To use the knowledge gained for problem solving.

Structure Lecture 1: General principles of NMR spectroscopy. The CW versus the FT method. Glossary

of terms; ∆J, µ, I, sensitivity and relaxation. Extension of the ideas given in the earlier organic NMR course to nuclei across the periodic table.

Lecture 2: Chemical shifts and coupling constants for common spin 1/2 nuclei 1H, 19F, 31P) in inorganic and organometallic compounds. 13C NMR spectra. Construction of coupling patterns for a general nucleus using Pascal's triangle.

Lecture 3: Variation of chemical shift and coupling constants for less common nuclei across the periodic table. A more detailed examination group 14 nuclei. The choice of NMR standards. Variation of chemical shifts with coordination number and oxidation state.

Lecture 4: Satellites, spectra and effects of low abundance spin 1/2 nuclei. Lecture 5: NMR spectroscopy of dynamic systems, fluxionality. Lecture 6: Quadrupolar nuclei e.g. 6Li, 11B, 14N. Lecture 7: Solid state NMR spectroscopy. Lecture 8: Paramagnetic compounds and the NMR method for determining magnetic

susceptibility. Problem class: Problems involving multinuclear approaches to structure determination, satellite

spectra and quadrupolar nuclei will be handed out in advance and the answers discussed during the problem class.

Objectives

• To understand the wide-ranging applicability of NMR spectroscopy to different elements, structures and dynamic situations.

• To be able apply the knowledge gained to a wide range of chemical problems. Building upon This material from this course builds upon Characterisation on Inorganic Compounds (1st year).


Transition Metal Chemistry Britovsek, George 8 hours Aims

• The simple representation of transition metal complexes based on the crystal field model will be expanded upon, using the more sophisticated molecular orbital treatment.

• Using this model, the students will learn how to explain and predict various chemical and physical properties of transition metal complexes.

• Complexes containing metal-metal bonds will be discussed, and how their bond-order can be determined.

• The 18-electron rule will be introduced. Structure

• Lecture 1: Ionic Bonding, Crystal Field Theory • Lecture 2: Covalent Bonding, MO-theory • Lecture 3: Magnetism • Lecture 4: Colour and UV-VIS spectroscopy • Lecture 5 + 6: Reactivity and stability of metal complexes • Lecture 7: Metal-Metal bonding • Lecture 8: 18 electron rule

Objectives By the end of the course, the students should be able to:

• when presented with an unknown transition metal complex, to identify or anticipate many of its properties, including likely geometry, electronic configuration, possible sources of colour and magnetic properties and whether it is likely to be labile or inert.

• for bi-metallic compounds, to describe in qualitative terms the nature of the metal-metal bonding.

• The student should have begun to develop an appreciation of where the 18-electron rule is most useful, and how to routinely apply it.

Building upon This material from this course builds upon Coordination Chemistry (1st year).

Looking forward to The material from this course will be the basis for lectures on Introduction to Organometallic Chemistry course (2nd year), Inorganic Mechanisms and Catalysis (3 rd year) and Symmetry and Spectroscopy (3rd year).


Crystal and Molecular Architecture Shaffer, Milo 8 hours Aims This course aims to introduce the students to basic elements of the structures of crystals, starting with some fundamental crystallography and moving on to some common inorganic structural types. The course will indicate how crystallography may be applied to structure determination, and to understanding the behaviour of more complex systems. The students, whilst gaining 3D visualisation skills, should realise that structure and especially defects determine properties. Structure

• Lecture 1: What is a crystal structure? Fundamentals of lattices and unit cells • Lecture 2: Simple metals. Ionic crystals. Polymorphism. Influence of ionic ratios • Lecture 3: Lattice enthalpies, solubilities, Lattice planes & Miller indices • Lecture 4: Pointers to structure determination. Symmetry elements, lattice types, • Lecture 5: Complex oxides : symmetry changing phase transitions • Lecture 6: Molecular biological crystals, conformation • Lecture 7: Real crystals: Defects: points, dislocations, grain boundaries, polycrystals • Lecture 8: Disordered materials: Glasses

Objectives At the end of this course the students should be able to

• Draw crystal structures, including new systems, when given lattice type and motif • Identify symmetry and coordination features • Label Miller planes and lattice vectors and explain the relationship between them • Describe defect structures and how they arise • Give examples of structure dependent properties • Contrast glassy and crystalline phases


Organic II


Synthesis Lab Braddock, Chris and Davies, Rob 216 hours: 24 h per week for 9 weeks Aims To provide continued development of laboratory skills, interpretation of data and report writing. Course structure Autumn term:

• Experiment 1: Identification of an unknown compound by spectroscopy; • Experiment 2: Preparation and addition of a Grignard reagent to isophorone; • Experiment 3: Cr(VI) oxidation of a secondary alcohol and derivatisation with 2,4-DNPH. • Experiment 4: An introduction to flash column chromatography; • Experiment 5: Preparation of bis(triphenylphosphine)copper(I) tetrahydroborate and study

of its thermal decomposition products • Experiment 6: Nitrosyl Complexes of Iron and Nickel; • Experiment 7: Nitration of cobalt(III) acetlyacetonate; • Experiment 8: Influence of ligand field tetragonality on the ground state spin; • Experiment 9: [Co(dinosar)]Cl3: An encapsulation complex prepared by a template reaction; • Experiment 10:Anomalous paramagnetism in some iron(III) chelates studied by the Evans’

NMR method. Experiments 1-4 compulsory, three from 5-10. Spring Term:

• Experiment 1: A three stage synthesis project including literature searching and safety assessment;

• Experiment 2: Ferrocene and its acetylation; • Experiment 3: Nickel(II) complexes of some Schiff base ligands; • Experiment 4: Identification of Stereochemical Isomers of [Mo(CO)4L2] by infrared

spectroscopy; • Experiment 5: Preparation of bis(triphenylphosphine)copper(I) tetrahydroborate and study

of its thermal decomposition products; • Experiment 6: Nitrosyl Complexes of Iron and Nickel; • Experiment 7: Nitration of cobalt(III) acetylacetonate; • Experiment 8: Influence of ligand field tetragonality on the ground state spin; • Experiment 9: [Co(dinosar)]Cl3: An encapsulation complex prepared by a template reaction; • Experiment 10: Anomalous paramagnetism in some iron(III) chelates studied by the Evans’

NMR method. Experiments 1 & 2 compulsory, either 3 or 4, one from 5-10. Objectives At the end of this course you should be able to:

• Write up and discuss / interpret your experimental results in a clear and coherent manner; • Set-up and conduct an experiment requiring heating with addition with the exclusion of

moisture; • Set-up and conduct a vacuum distillation, recording the distillation temperature and

pressure; • Set-up and perform column chromatography including tlc analysis of the fractions; • Recrystallize solids to constant m.p.; • Obtain m.p.’s, IR spectra and GC traces routinely; • Interpret IR, 1H NMR and simple ESR spectra; • Calculate the magnetic moment of a compound using either a magnetic susceptibility

balance or the Evans NMR method, and comment on this value


• Compare physical properties with the literature values and comment accordingly; • Identify an unknown compound by judicious interpretation of IR, NMR, MS and other

physical data and comparison with literature values on-line (Beilstein); • Obtain a suitable set of procedures given a single literature reference for a three step

synthesis of a given target molecule; • Write suitable risk assessments for the above.


Chemical Information Technology Rzepa, Henry 8 hours Aims Understanding of modern computational chemistry, in particular database searching and data manipulation. Structure A combination of lecture-demonstrations, supervised practical sessions on computers, online availability, a focused student project session, and application throughout other laboratory courses and problems tutorials. Objectives

• Problem solving skills in coping with various software and other computer interfaces and integrating them into an information environment

• Knowledge of the various types of scientific, chemical and molecular data available in various online archives and how to transform the data into chemical information

• Knowledge in how to use modern online scientific chemical journals • Knowledge of how chemical information technology can be applied to laboratory skills and

laboratory research projects in both the molecular sciences and broader multi-disciplinary environments such as bioinformatics etc.

• Skill in identifying the appropriate information resources for a given project topic, acquiring the information, and creating a structured project report.

• Skill in applying a markup language (HTML) to presenting chemical information as part of a project report


Organic Synthesis: Strategy and C-C Bond Formation Craig, Donald 6 hours Aims To provide the students with a detailed overview of the major methods for C–C bond formation in organic synthesis. Structure Lecture 1 - The disconnection approach to organic synthesis: Brief introduction to retrosynthetic

analysis; antithetical reaction; disconnection; synthons; synthetic equivalents; functional group interconversion

Lecture 2 - Electrophilic carbon reagents: Haloalkanes; carbonyl groups in aldehydes, ketones

and carboxylic acids and derivatives; electrophilic alkenes and conjugate addition Lecture 3 - Nucleophilic carbon reagents: Organometallic reagents: lithium, magnesium, copper;

trends and differences in regiochemistry and reactivity Lecture 4 - Nucleophilic carbon reagents: Enolates; alkylation of enolates; C- vs. O-alkylation;

Unsymmetrical ketones – regiochemistry of deprotonation Lecture 5 - Enolates: Control of extent of alkylation; Michael reactions; Robinson annelation Lecture 6 - Carbanions stabilised by second-row elements: Use of sulphur- and phosphorus-

stabilised nucleophilic species in C–C bond formation, especially olefination (Wittig and Julia olefinations reactions); concept and use of umpolung-type reagents

Objectives By the end of the course the students should be able to

• identify and select key reactions for C-C bond formation • understand the issues of regio- and stereo control relevant to them.

Building upon All year 1 Organic chemistry courses. Looking forward to Organic Synthesis parts 2 and 3 (Functional Group Interconversions and Retrosynthetic Analysis); year 3 “Advanced Stereochemistry”; year 4 “Advanced Synthesis” and “Catalytic Asymmetric Synthesis”.


Organic Synthesis 2: Functional Group Interconversions Armstrong, Alan 7 hours Aims To build on the lectures by Donald Craig and provide students with the synthetic armoury which, in combination with the rest of the course, will allow the design and execution of simple organic syntheses which are chemo, regio-, stereo- and (where required) enantioselective. Course content 1. Introduction to FGI's. Introduction to classes of reducing agent. Reduction of C=X bonds. 2. Reduction of CO2R and related functions. 3. Reduction of C-C multiple bonds. 4. Reduction of C-X bonds. 5. Oxidation of C-H bonds bearing no heteroatom. 6. Oxidation of CH-OH groups. 7. Oxidation of olefins. Course objectives At the end of this course, students should be able to:

• Select an appropriate reagent for a given transformation covered within the course, in the context of molecules which they have not met in the course (i.e. apply their knowledge)

• Be able to explain, at the level of their colleagues, the mechanistic rationale underpinning any issues of selectivity in the reaction (chemo, regio-, stereo- and enantioselectivity);

• Be ready to apply this knowledge with that from Donald Craig's course to tackle problems in small molecule total synthesis.

Building upon All year 1 Organic chemistry courses; Organic Synthesis part 1 (C-C Bond Formation) Looking forward to Organic Synthesis part 3 (Retrosynthetic Analysis); year 3 “Advanced Stereochemistry”; year 4 “Advanced Synthesis” and “Catalytic Asymmetric Synthesis”.


Organic Synthesis 3: Strategy and Retrosynthetic Analysis Craig, Donald and Armstrong, Alan 7 hours Aims To develop the students’ skills in retrosynthetic analysis so that they can utilize the reactions they met in the earlier parts of the course to design sensible syntheses of organic compounds. Structure

1. Protecting groups – strategic concept. Common protecting groups for alcohols, amines, carbonyl and carboxyl groups and the mechanistic rationale behind the choice of these.

2. Concepts of retrosynthetic analysis: synthons, synthetic equivalents, disconnections. Simple C-X disconnections. Two-group disconnections and 1,2-difunctional compounds

3. 1,3-difunctionality: aldol and related disconnections 4. 1,4-difunctional group disconnections and umpolung 5. 1,5-difunctionality: Michael additions 6. Synthetic strategy: convergent vs. divergent syntheses and practice examples in

application of retrosynthesis 7. Comparison of synthetic strategies: critical examination of different approaches to

selected important natural product targets. Objectives By the end of the course the students should be able to

• devise an appropriate strategy for the synthesis of simple organic molecules, utilizing the concepts of retrosynthesis together with the mechanistic understanding they have developed in the course so far

• propose detailed synthetic routes to the target compounds, including an appreciation of the key issues of selectivity governing the choice of specific reagents

Building upon All year 1 Organic chemistry courses; Organic Synthesis parts 1 and 3 (C-C Bond Formation and Functional Group Interconversions) Looking forward to Organic Synthesis part 3 (Retrosynthetic Analysis); year 3 “Advanced Stereochemistry”; year 4 “Advanced Synthesis” and “Catalytic Asymmetric Synthesis”.


Introduction to Nuclear Magnetic Resonance Spectroscopy Law, Robert 6 hours Aims To provide the students with the fundamentals of NMR spectroscopy. To reinforce and consolidate existing materials learnt in the previous year. To extend these skills to enable the student to understand tools needed in other chemistry courses and laboratories. Structure

• Introduction, principles of magnetic resonance • Sensitivity, quantification, • Origins of chemical shift • Spin-spin coupling, origins of spin coupling • Coupling patterns and spin systems, • More complex coupling patterns • Application of chemical shift and coupling patterns

Objectives By the end of the course the students should be able to

a) Understand the basic theory of NMR spectroscopy b) To solve and interpret simple NMR spectra c) To apply the knowledge to compounds obtained in the synthetic lab course d) To understand how this integrates to the inorganic NMR spectroscopy course


Pericyclic Reactions Rzepa, Henry 5 hours Further details of this course can be found at http://teaching.ch.ic.ac.uk/organic/pericyclic/ Aims To provide an introduction to the theory and applications of pericyclic reactions. Structure Definitions. Types of pericyclic reaction. Theories. Electrocyclic, cycloaddition and sigmatropic reactions. Objectives Students should be able to

• Recognise the main classes of pericyclic reaction • Predict whether reactions are likely to proceed under thermal or photochemical conditions • Predict the stereochemical outcome of these processes.


Introduction to Stereoelectronics Spivey, Alan 5 hours Aims To introduce orbital interactions and the importance of stereoelectronic effects in controlling the conformation of molecules and the outcome of reactions. Structure Lecture 1: will examine the basic requirements for effective orbital interactions. Lecture 2: will explore the importance of stereoelectronic interactions in the conformation of

hydrocarbons. Lecture 3: will explore the importance of stereoelectronic interactions in the conformation of

selected functional groups (including e.g. anomeric and gauche effects). Lecture 4: will look at elimination and substitution reactions, deprotonation β to carbonyls, and

Nucleophilic addition to carbonyls (Burgi-Dunitz angle). Lecture 5: will look at stereoelectronic influences in reactions: ionic rearrangements (Wagner-

Meerwein) and fragmentations (Eschenmoser). Objectives On completion of this course you will be able to:

• Understand the factors which make good donor and acceptor orbitals • Draw energy diagrams for a given stereoelectronic interaction • Discuss the factors that affect orbital overlap and lead to important (stabilising) interactions • Recognise anti-peri-planar relationships between reacting bonds in synthetic

transformations • Appreciate the influence of orbital control in elimination and substitution reactions, and

carbonyl chemistry • Rationalise the stereochemical outcome of synthetically important rearrangements and

fragmentations Building upon Year 1 “Stereochemistry”; several year 2 courses Looking forward to Year 3 “Advanced Stereochemistry”


Heteroaromatic Compounds Widdowson, David 6 hours Aims The aim of these lectures is to:—

• familiarise the student with the chemistry of the most important 5- and 6-membered heteroaromatic compounds

• familiarise the student with the physical and spectroscopic properties of furan, pyrrole, thiophene, indole and pyridine

• explain the commonly used heterocyclic syntheses • illustrate their reactivities with examples of the most typical functionalisation chemistries.

Structure

• Introduction: importance of heterocycles. Nomenclature. • Ring synthesis: classification and general types. • Furan: physical and spectroscopic properties; syntheses; reactivity (with electrophiles and

as a diene). • Pyrrole and thiophene: physical and spectroscopic properties; syntheses; reactivity. • Indole physical and spectroscopic properties; syntheses; reactivity. • Pyridine physical and spectroscopic properties; syntheses; reactivity.

Objectives The student will be expected:—

• to be able to give examples for the importance of heteroaromatic compounds in natural products, dyes, polymeric materials, and as electro-active components in device applications.

• to summarise key physical and spectroscopic properties of furan, pyrrole, thiophene, indole and pyridine.

• to suggest at least two synthetic routes for each of the main heteroaromatics furan, pyrrole, thiophene, indole and pyridine and to classify each reaction into type I and II.

• to be able to explain the reactivity of furan, pyrrole, thiophene, indole and pyridine based on their aromaticity, the effect of the heteroatom on electron distribution (s and p system contributions and to be able to identify those reactivity patterns using valence bond theory (Wheland intermediates, resonance stabilisation, contributions of s-complex stabilities).

• to suggest reagent(s) and conditions for the substitution of these heteroaromatics, thus introducing sulphonic acid, nitro, halogeno, amino, acetyl, alkyl and hydroxy groups.

• to discuss on the basis of their aromaticity, the difference in stability as well as reactivity between the different heteroaromatics presented.

Building upon Year 1 organic chemistry, especially Chemistry of the Carbonyl Group.. Looking forward to Year 4 “Advanced Heterocyclic Chemistry”


Alicyclics and Non-Aromatic Heterocycles Smith, Ed 10 hours Aims To provide an account of the conformations, reactivity and synthesis of non-aromatic heterocyclic and alicyclic compounds. Structure 1. Ring Strain (a) 1st Lecture: Angle (Baeyer) Strain.- As tetrahedral angle is compressed p-character of ring

C-C bond increases. In cyclopropane internal bond 105o with approx. sp3.7 for C-C and sp2.3

for C-H. Thus C-C weaker and longer (�-like) shown by UV, 1H NMR; the C-H shorter and stronger shown by IR, CH acidity, 13C NMR.

(b) Torsional (Pitzer) Strain.- Eclipsing of groups along a �-bond which cannot be relieved by rotation. Planar and puckered cyclobutanes.

(c) 2nd Lecture: Transannular Strain.- In medium rings groups project towards one another inside the ring.

(d) Cycloalkenes and Cycloalkynes.- Increase in angle strain is balanced to some extent by reduction in torsional strain. Oxirenes, 1H-azirines, 2H-azirines. Trans –cycloalkenes – optical isomerism. 3rd Lecture: Strain measured by Ag+ complexation. Cycloalkyne-Cycloallene equilibrium.

2. Conformational Analysis (Alicyclic only) (a) Thermodynamic Aspects.- Cyclohexane chair and boat. Axial and equatorial hydrogens in

chair. Ring flipping equilibrium in monosubstituted cyclohexanes. Rigid trans –decalin and steroid systems.

(b) 4th Lecture: Kinetic Aspects.- (i) Steric control: Base hydrolysis of esters (TS more crowded than SM). Dichromate oxidation of alcohols (TS less crowded than SM). (ii) Stereoelectronic control: E2 elimination. HOBr addition. Epoxide formation (neighbouring group participation). Ring opening of epoxides. Anti-periplanar rearrangements.

3. Synthesis of Three-Membered Rings (Irreversible reactions only) (a) 5th Lecture: Additions of “X” to a double bond: carbenes, carbenoids, nitrenes, oxene

equivalents (peroxyacids). Intramolecular SN2 displacements of leaving group by carbanions: generation of anions by deprotonation of conjugate acid to cyclopropanes (Perkin Synthesis), oxiranes (oxyanions).

(b) 6th Lecture: Generation of anions by nucleophilic addition route to cyclopropanes, Darzen’s condensation and modern variant, addition of H2O2 to �� – enones. Aziridine synthesis from �-amino halides.

4. Reactivity of Cyclopropanes, Oxiranes and Aziridines (a) Ring Opening by Electrophilic Attack (b) 7th Lecture: Ring Opening by Nucleophilic Attack (c) Electrocyclic Ring Opening: Ring Opening of Oxiranes and Aziridines and Subsequent

1,3-Dipolar Cycloaddition (d) Effect of Increasing Angle Strain: Electrocyclic Ring Opening of Cyclopropyl cation (e) Effect of Increasing Angle Strain: Electrocyclic Ring Opening of Cyclopropanones (f) 8th Lecture: Effect of Increasing Angle Strain: Slow Ring Inversion of Aziridines (f) Cheletropic Reactions of Aziridines (g) Catalytic Hydrogenation of Cyclopropanes


5. Synthesis of Four-Membered Rings (Irreversible reactions only) (a) Intramolecular Condensation to Oxetan-2-ones. (b) “[2 + 2]” – Cycloadditions –

(i) h� + alkene + enone (ii) Paterno-Buchi reaction (iii) Ketene + alkene (iv) ketene + imine, Staudinger reaction (v) 9th Lecture: chlorosulphonylisocyanate + alkene.

6. Reactivity of Cyclobutanes, Cyclobutenes, Oxetanes and Azetidin-2-ones (a) Cyclobutyl – cyclopropyl – homoallyl cation; i-cholesterol (b) Cyclobutenes and oxetes – electrocyclic ring opening. (c) Nucleophilic attack on oxetanes and azetidin-2-ones. (d) 10th Lecture: Nucleophilic attack on 4-acetoxy-azetidine-2-one. (e) Cheletropic elimination of CO2 from oxetan-2-ones. 7. Synthesis of Medium Rings (a) Acyloin synthesis. (b) Cope rearrangement / expansion of smaller rings. 8. Reactivity of Medium Rings (a) Transannular hydride shifts. (b) Transannular ring closures. Objectives Students should:

1. Understand the interrelationships between strain, conformation and hybridisation in three and four-membered rings and between strain and conformation in medium-sized rings.

2. Appreciate the consequences of that strain on the reactivity and synthesis of those rings. 3. Recognise that the conformations of six-membered rings in rigid systems dictate the

reactivity of substituents. 4. Apply all that knowledge to unfamiliar examples.

Building upon Conformations, Hybridisation, Nucleophilic Reaction Mechanisms and Epoxide Chemistry taught in the first year. Looking forward to Reactive Intermediates and Organic Photochemistry in the third year.


Physical II


Physical Laboratory course Taylor, Alan 96 hours Aim To provide the students with practical laboratory experience to support the lecture material in the second year. Structure Over a period of fours weeks the students carry out two “standard” laboratory experiments, one computer project and one instrumentation project. The standard experiments relate to taught lecture material. The computational experiments show how mathematical modelling can be used to simulate properties of matter and molecules. These are assessed by laboratory reports The project experiments are open ended. The students are given an introduction and encouraged to build their own instruments almost from scratch and then use them in an investigation. They are assessed on their day to day performance in the lab and marked for innovation and originality Standard Experiments

• Electrode processes. Current-voltage curves • Transport numbers of HCl • Rotating disk electrode • Heat Capacity of Solids • Miscibility of three liquids • Thin surface films - Langmuir trough • Surface excess • Dissociation of iodine vapour • Infrared Spectroscopy • Spectroscopy of Colloidal Semiconductors

Computer experiments

• Huckel Molecular Orbital Theory • Thermal Expansion of a Metal Alloy • Under development

Instrumentation Projects

• The Galvanostat • Colloid Scattering • Nanocrystalline Surface Density of States

Objectives By the end of the course the students will be:

• More familiar and confident with the techniques of Physical Chemistry. • Have a greater understanding of how simulation can be used to understand the properties

of matter. • Know some of the issues involved in designing and building and experiment. • Familiar with the concept of signal to noise issues in instrument design. • Confident in their abilities to problem solve through experience in the instrumentation

exercise


Building upon 1st Year Physical Chemistry Laboratory. Theoretical Methods 2 laboratory. Physical Chemistry Lecture courses including in particular Electrochemical Dynamics, Interfacial Thermodynamics, Spectroscopy and Electronic Properties of Solids Looking forward to 3rd year lecture courses and Physical Chemistry Laboratory.


Theoretical Methods in Chemistry 2 Harrison, Nic 8 hours + 2 problem classes Aims Provide an introduction to the theoretical methods used in physical, inorganic and organic chemistry during the 2nd and 3rd years. Summary

1. Series summations (e.g.: tipartition functions ) 2. Convergence of bond energy sums in inorganic solids (e.g.: thermodynamics and the

quasi-harmonic approximation) 3. An introduction to matrices 4. The eigenvalue problem - diagonalisation 5. The LCAO problem for H2 – the chemical bond 6. LCAO for the H-polymer – band structure 7. Molecular symmetry (operations, groups, group properties) 8. NMR Interpretation

Assessment – the course will be examined at the beginning of the Spring term and in theoretical methods lab reports. Objectives By the end of this course you should be able to:

• Sum the partition function of analytic systems • Test series for convergence • Perform basic matrix operations • Solve the eigenvalue problem and describe chemical bonding • Analyse the band structure of simple metals and semiconductors • Identify molecular symmetries and determine molecular symmetry groups. • Analyse NMR spectra.

Building upon Theoretical Methods 1 and quantum mechanics lecture courses. Theoretical Methods 2 laboratory. Physical Chemistry Lecture courses including in particular Electrochemical Dynamics, Interfacial Thermodynamics, Spectroscopy and Electronic Properties of Solids Looking forward to Theoretical Methods Laboratory 2. 2nd year lecture courses in Interfacial and Statistical Thermodynamics, Electronic Properties of Solids and Photochemistry, 3rd year lecture courses in Quantum Chemistry and Symmetry and Spectroscopy.


Theoretical Methods Laboratories 2 Harrison, Nic 24 hours

Aims

• Introduce modern computer based analysis of thermodynamics, electronic structure and molecular symmetry

• Introduce the numerical and visualization tools used for the simulation and analysis of chemical problems.

Structure Over a period of three weeks (one in the Autumn term and two in the spring term) students carry out three computer based projects which illustrate the concepts introduced in 2nd year lectures and the methods taught in the theoretical methods course. The projects focus on chemical concepts and are designed to encourage self-study, offering opportunities for students to explore theoretical chemistry using state of the art computational tools. Each project should occupy about 12 hours in the computer laboratory. Projects are assessed through a laboratory report for accuracy, originality and innovation. Laboratories are structured as supervised sessions Projects Vibrations, phonons and thermal expansion of MgO using DLVIz/GULP (NMH) Molecular electronic structure (IG) Molecular Symmetry (MR/MB) Objectives By the end of this course students will; • Be familiar with the Linux operating system and a number of tools for the calculation and

visualization of chemical properties... • Have a working understanding of the self-consistent field method and its application to

chemical bonding. • Be familiar with lattice simulation methods, vibrational states in solid state systems and the

thermodynamic basis of thermal expansion. • A working knowledge of molecular symmetry. Building upon Theoretical Methods 1 and 2 and quantum mechanics lecture courses. Physical Chemistry Lecture courses including in particular Electrochemical Dynamics, Interfacial Thermodynamics, Spectroscopy and Electronic Properties of Solids Looking forward to 2nd year lecture courses in Interfacial and Statistical Thermodynamics, Electronic Properties of Solids and Photochemistry, 3rd year lecture courses in Quantum Chemistry and Symmetry and Spectroscopy and 3rd year Physical Chemistry Laboratory.


Interfacial Thermodynamics Seddon, John 10 hours Aims This course first reviews the Laws of Thermodynamics, and summarises the underlying principles governing phase stability and phase transitions, and the effects of pressure and temperature upon them. It then goes on to introduce the concepts of partial molar quantities and chemical potential, and to describe the behaviour of liquid mixtures. The effect of deviations from ideality are then discussed, and the concept of activity introduced. Various forms of liquid phase diagrams are then described, and the Phase Rule and Lever Rule explained. The concepts of surface tension and interfacial tension are then introduced, and their roles in various interfacial phenomena described. Finally, a brief introduction is given to the role of interfacial thermodynamics in self-assembly processes, such as micelle and lipid membrane formation, crucial both in many industrial processes and Biology (biomembranes). Structure 1–2: Laws of Thermodynamics The Second and Third Laws: entropy and the Clausius Inequality; the Gibbs and Helmholtz free energies G and H; the fundamental equation; the variation of G with T; the variation of G with p. 3–4: Transformations and phase transitions Stability of phases and phase boundaries; single component pressure-temperature phase diagrams; phase transitions and chemical potential; effect of pressure on vapour pressure; effect of temperature on vapour pressure; Clapeyron equation. 5–6: Liquid Mixtures Partial molar quantities; fundamental equation of chemical thermodynamics; Gibbs-Duhem equation; Gibbs free energy of mixing; ideal solutions: Raoult’s Law; ideal dilute solutions: Henry’s Law; colligative properties and osmosis; activity of solvent and solute. 7–8: Phase diagrams The Phase Rule; vapour pressure diagrams: the Lever Rule; distillation and azeotropes; liquid-liquid temperature-composition phase diagrams; critical solution temperatures; ternary liquid phase diagrams; liquid-solid phase diagrams: eutectics. 9–10: Interfacial tension and self assembly Liquid interfaces: surface and interfacial tension; curved interfaces: bubbles, cavities and droplets; nucleation: superheating, supercooling and supersaturation; wetting, spreading and contact angle; capillary action: capillary rise and fall; adsorption at interfaces and surface excess; surface pressure and Gibbs adsorption equation; self-assembly: micelles and membranes; supported monolayers and Langmuir-Blodgett films. Objectives By the completion of the course the student should:

• understand the concepts of internal energy, heat capacity, entropy, and free energy, and be able to manipulate these quantities;

• know what controls the stability of phases, and be able to interpret binary and ternary phase diagrams using the Phase Rule and the Lever Rule;

• be able to analyse the effects of temperature and pressure on the vapour pressure, and the effect of pressure on phase transitions;

• know how to use the fundamental equation of chemical thermodynamics; • understand how to treat deviations from ideality in solutions;


• know how to analyse the effects of surface and interfacial tension, and their practical importance in phenomena such as nucleation and capillary action;

• understand how interfacial thermodynamics controls self-assembly processes in solution, leading to formation of aggregates such as micelles and membranes.

Building upon Foundation Chemical Equilibria and 1st Year Physical Chemistry Laboratory. Looking forward to 2nd year lecture courses in Statistical Thermodynamics, Electrochemical Dynamics, Electronic Properties of Solids and Photochemistry lecture courses and 2nd year Physical Chemistry Laboratory.


Electrochemistry and Electrochemical Kinetics Wilde, Paul 10 hours Aims The aim of this course is to describe the factors that control the current that is passed at an electrode during an electrochemical process. Summary There are three elements that are introduced. First, the factors that influence ion transport by migration, convection and diffusion are presented. Then equilibrium electrochemistry is presented, starting with an explanation of how potential differences arise and moving on to the Nernst equation. Electrode kinetics is the next topic with the Butler-Volmer equation introduced as the basis for understanding the relationship between current and potential. Finally the rotating disc electrode is used to show how, as potential varies, the current can be controlled either by the electrode kinetics or by ion transport. Objectives The students are expected to:

i) Understand the concepts of activity and ionic strength and to know the factors that affect ion-ion and ion-solvent interactions. They should be able to apply this information to a discussion of the factors that influence ion-transport in its different forms (migration, diffusion).

ii) Understand how potential differences arise and how electron transfer can be driven by application of an external voltage. Be able to apply the Nernst equation to calculate half cell and cell potentials, free energies and equilibrium constants for cell reactions.

iii) Be able to use the Butler Volmer equation to calculate currents passed at a particular voltage or overpotential. Have an appreciation of the factors that affect the current passed, such as exchange current density, and appreciate that the kinetic complexity of reactions influences the current-voltage characteristics for an electrode reaction.

iv) Understand that, because of the exponential nature of the Butler Volmer equation, at potentials distant from the equilibrium potential, electron transfer can be so fast that reactant supply can control the current that is passed.

Building upon Foundation chemical equilibria and 1st Year Physical Chemistry Laboratory. Looking forward to 2nd year Physical Chemistry Laboratory, Electronic Properties of Solids and Photochemistry lecture courses. Options course in Batteries and Fuel Cells.


Electronic Properties of Solids Jones, Tim 10 hours Aims This course will provide a basic introduction to the electronic properties of solids. It will explain the differences between metals, insulators and semiconductors and will introduce the theory that rationalises the properties of each type of material. Summary This course provides a basic introduction to the electronic structure of the solid state and how this is reflected in the different electrical and optical properties of these materials. The students are expected to have a good knowledge of quantum chemistry. The students will be introduced to the concept of energy bands, the Fermi level, the density of states, band gaps and band structures, with simple one-dimensional models used to illustrate the important theoretical principles. Extension to two- and three-dimensional band structures will be performed in a more qualitative manner and the students will be expected to be able to use these band structures to explain the key differences (primarily electrical conductivity) between metals, insulators and semiconductors. The properties of semiconductors will are explored in greater detail since these materials play such an important role in electronic devices. Both intrinsic and extrinsic behaviour will be introduced with particular emphasis on the strong temperature dependence of the carrier density and conductivity. Finally, the student will be introduced to the application of semiconductor materials in modern day devices based on p-n junctions. Objectives By the end of this course, the students should be able to:

1. understand the main principles of the free electron theory of metals and its limitations in explaining metallic properties

2. understand the importance of energy gaps and band theory 3. explain the electronic properties of solid state materials in terms of their band structure 4. explain the key differences between metals, insulators and semiconductors 5. understand the properties of semiconductor materials and the importance of doping.

Building upon Theoretical Methods 2 and quantum mechanics lecture courses. Looking forward to 3rd year course in The Chemistry of Solid Surfaces. Options courses including Molecular Electronics, Nanostructured Semiconductor Materials, Optical and Electronic Properties of Nanomaterials.


Molecular Thermodynamics Bresme, Fernando 10 hours Aims This course provides a basic introduction to Statistical Thermodynamics. The theoretical framework introduced at the beginning of the course is used to explain and predict the equilibrium macroscopic properties of atomic and molecular gases as well as chemical equilibrium. Summary 1-2: The basis of statistical thermodynamics: Statistical definition of entropy; Microstates and accessible energy levels; Third law and statistical thermodynamics: residual entropies; Ensembles and ensemble averages; the ergodic hypothesis; The Boltzmann distribution. 2-3: The partition function and statistical thermodynamics: The Canonical partition function; The partition function and thermodynamic properties; Fluctuations. 4-7: The ideal gas: The molecular partition function; The translational partition function: particle in a box; The rotational partition function: rigid rotor; The vibrational partition function: harmonic oscillator; The electronic partition function: degeneracy. 8: Statistical Thermodynamics and Chemical Equilibrium: The Gibbs free energy and the partition function; Equilibrium constants from partition functions. 9-10: Statistical thermodynamics of interacting molecules: Virial coefficients: van der Waals equation; The radial distribution function (g(r)): second virial coefficient; The liquid state: the structure of liquids; Calculation of g(r): Monte Carlo and Molecular Dynamics methods. Objectives By the end of the course the students should be able to:

• State the statistical definition of entropy and calculate the entropy of simple systems in terms of their energy levels.

• State the definition of an ensemble and express the macroscopic properties of a system in terms of an ensemble average.

• Calculate the most probable state of a system in terms of the Boltzmann distribution. • Relate the partition function to thermodynamic quantities, such as internal energy,

Helmholtz free energy, pressure, entropy and heat capacity at constant volume. • Derive statistical thermodynamics expressions of the thermodynamic properties of atomic

and molecular ideal gases. • Evaluate the thermodynamic properties of atomic and molecular gases in terms of their

partition functions. • Express the Gibbs free energy in terms of the partition functions for the reactants and

products • Calculate the equilibrium constant for a gas phase reaction based on the partition functions

of the chemical components • Relate the thermodynamic properties of liquids to the radial distribution function g®.

Understand the foundations of Monte Carlo and Molecular Dynamics techniques for the computation.

Building upon Interfacial Thermodynamics and Quantum Mechanics lecture courses. Theoretical Methods 1 & 2. Looking forward to 3rd year lecture course in Molecular Reaction Dynamics and options courses in Modelling of Nanomaterials and Modelling of Complex systems.


Photochemistry Durrant, James 10 hours Aims

• Introduce the processes of photochemistry and photophysics on a molecular level • Apply this fundamental understanding to selected examples of photochemistry

Summary Molecular Photophysics: The course will start by building upon the students understanding of quantum mechanics to describe the fundamental process of molecular light absorption and emission: jablonski diagram, singlet and triplet states, transition dipoles and oscillator strength, electronic and vibronic transitions, franck condon factors, intersystem crossing, perturbation theory. Brief consideration will be given to the Einstein coefficients, and lasers. Molecular photochemistry: excimers and exciplexes, photoisomerisation, excitation energy transfer and photoinduced electron transfer. Experimental studies of photochemistry: steady state and time-resolved techniques. The course will use a range of examples of photochemical systems, including photosynthesis, singlet oxygen damage and PDT, photoelectrochemistry and semiconductor photocatalysis. Objectives By the end of the course you should be able to:

• Describe in terms of quantum mechanics and potential energy surfaces the processes of molecular photophysics

• Extend such analyses to simple photochemical reactions, including photodissociation, energy transfer and electron transfer

• Give examples of important photochemical processes, detailing the relationship between molecular electronic structure and photochemical function.

Building upon Year 1 spectroscopy and quantum mechanics lecture courses, and year two Theoretical Methods and Electronic Properties of Solids courses. Looking forward to 3rd year Reaction Dynamics and Symmetry and Spectroscopy Courses. Options course including Reactive intermediates, Molecular electronics, Sensing and detection, Optical and electrical properties of nanomaterials, Mechanistic Photochemistry.

department of chemistry second year syllabus of chemistry second year syllabus 2 ... chemistry,...

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