After this course, the student is able to:
- Perform quantum chemical Molecular Orbital calculations
- Interpret the results using Frontier Orbital theory to predict structure and reactivity of molecules
- Use Hűckel theory in reactions where the effect of orbital symmetry is dominant
- Explain differences in reactivity with the "Activation Strain Model"
The focus of this course is the application of quantum chemical calculations to organic reactions. The approach will be qualitative rather than mathematical - the derivation of Hartree-Fock theory is given in the master course "quantum chemistry", NWI-MOL406.
In the lecture topics of the book of Ian Fleming (see below) will be treated. In the computer class, the student will apply the theory to chemical problems. The software will be available through a web-interface. The "Activation Strain Model" is explained in a lecture.
|Chemical bonding (NWI-MOL056)|
| assignment (10%)
written exam (50%)
A schedule for the presentations is made in the beginning of the course. Deadlines for reports will be given on the website.|
This course will be taught in Dutch or English, depending on the preferences of the participants.
Computerlab may be rescheduled on Fridays.|