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CH40131: Advanced structural and theoretical methods

Follow this link for further information on academic years Academic Year: 2014/5
Further information on owning departmentsOwning Department/School: Department of Chemistry
Further information on credits Credits: 6
Further information on unit levels Level: Masters UG & PG (FHEQ level 7)
Further information on teaching periods Period: Semester 1
Further information on unit assessment Assessment Summary: EX 100%
Further information on unit assessment Assessment Detail:
  • Examination (EX 100%)
Further information on supplementary assessment Supplementary Assessment: Like-for-like reassessment (where allowed by programme regulations)
Further information on requisites Requisites: Before taking this unit you must take CH10137 and take CH20147 and in taking this unit you cannot take CH40155
Further information on descriptions Description: 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.

Problem solving (T, F, A), Scientific writing (F, A), Independent working (F), Group working (F).

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.
Further information on programme availabilityProgramme availability:

CH40131 is Compulsory on the following programmes:

Department of Chemistry
  • USCH-AFM02 : MChem(Hons) Chemistry (Year 4)
  • USCH-AAM03 : MChem(Hons) Chemistry with Study year abroad (Year 4)
  • USCH-AKM02 : MChem(Hons) Chemistry with Industrial Placement (Year 4)

CH40131 is Optional on the following programmes:

Department of Chemistry
* This unit catalogue is applicable for the 2014/15 academic year only. Students continuing their studies into 2015/16 and beyond should not assume that this unit will be available in future years in the format displayed here for 2014/15.
* Programmes and units are subject to change at any time, in accordance with normal University procedures.
* Availability of units will be subject to constraints such as staff availability, minimum and maximum group sizes, and timetabling factors as well as a student's ability to meet any pre-requisite rules.