Department of Chemistry, Unit Catalogue 2008/09 |
CH40131 Advanced structural and theoretical methods |
| Credits: 6 |
| Level: Masters |
| Semester: 1 |
| Assessment: EX 100% |
| Requisites: |
| Before taking this unit you must take CH10137 and take CH20147 and in taking this unit you cannot you must not take CH40155 |
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Aims: To describe and give examples of some modern techniques for investigating the structure of a range of inorganic molecules. To introduce the principles and some applications of Statistical Thermodynamics.
Learning Outcomes: After studying the Unit, students should be able to: * Describe the physical basis, limitations and information available from structural methods, namely, X-Ray crystallography and NMR spectroscopy. * Solve a range of problems by critically assessing numerical and spectroscopic information * Use basic statistical thermodynamic techniques to derive bulk properties of compounds from theoretical or spectroscopic data * Critically assess the reliability of statistical approaches under different conditions * Solve problems using the techniques introduced including the application of techniques to unseen situations. Skills: Problem solving (T, F, A), Scientific writing (F, A), Independent working (F), Group working (F). Content: Brief introduction to crystallography. Crystal systems and lattices. Unit cells. Periodicity in lattices. Space group diagrams. Data collection procedures and solving crystal structures. Atomic scattering factors and structure factors. R factors. Theoretical basis of NMR spectroscopy. Spin-spin coupling and chemical shifts in NMR spectroscopy and the factors that affect them. Spin systems. First and second-order spectra. Isotopomers. NMR timescales and static and dynamic NMR spectra. Structural elucidation. Description of energy partition, the Boltzmann Distribution Law, and quantum statistics. Derivation of partition functions, their use to calculate properties and comparison with experimental techniques. Evaluation of equilibrium and rate constants. |