Target: Give a survey of the application of computational chemistry techniques to the study of organic molecules and reactions. Any student can choose to take the module A only (classroom lectures) or both the modules (classroom lectures + laboratory). The theoretical foundations of the methodologies presented in the lectures will be presented in an intuitive way without the use of complex mathematical tools.
Module A: three dimensional structure of organic molecules. Molecular geometry. Graphical representation of molecules. Construction and optimization of molecular orbitals. Approximations and level of theory. Practical aspects: accuracy vs. computational costs. Molecular motions: vibrations and IR spectroscopy. The reaction paths and the transition state. Examples: Diels Alder and SN2 reactions. How to take account of solvent effects.
Electronic excitation and UV-VIS spectroscopy. Module B: Application of the concepts and techniques exposed in module A to a project developed individually or in small groups (this depends on the number of students).