|
 Academic Year: | 2016/7 |
| Owning Department/School: | Department of Chemistry |
| Credits: | 3 [equivalent to 6 CATS credits] |
| Notional Study Hours: | 60 |
| Level: | Intermediate (FHEQ level 5) |
| Period: |
|
| Assessment Summary: | PR 100% |
| Assessment Detail: |
|
| Supplementary Assessment: |
|
| Requisites: | |
| Description:
| Aims: The principal aims of this practical introduction to the use of computational packages for molecular modelling as tools for the solution of chemical problems are to: * Provide an introductory experience in computational chemistry * Introduce a range of techniques in molecular modelling and chemical IT * Consolidate knowledge from lectures by hands-on visualisation and calculation * Improve interpretive skills and report writing * Enhance time management skills. Learning Outcomes: After studying this Unit, students should be able to: * Build and manipulate computational molecular models to assist interpretation of chemical structure, bonding and properties * Use computer packages to perform calculations to optimise molecular geometry, determine atomic charges and electrostatic potentials, display molecular orbitals and normal modes of vibration * Use software packages to draw simple chemical structures and to access a chemical database Skills: Practical skills (F, T, A), report writing (F, A), data analysis (F, A). Content: The exercises in this unit complement the material presented within the other parts of the chemistry programme. Molecular mechanics with SPARTAN: conformations of six-numbered rings and peptides. Molecular orbital calculations with SPARTAN: qualitative MO theory and molecular vibrations; conjugation and colour; bonding in nickel complexes. Molecular dynamics with DEMOCRITUS. Introduction to Beilstein and Gmelin electronic databases. |
| Programme availability: |
CH20023 is Optional (DEU) on the following programmes:Department of Chemistry
|
Notes:
|