Lectures

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For Hebei University of Technology, Tianjin, China

"Practical Quantum Chemistry for Biophysicists"

held on November 27, 2005.

Quantum mechanics is more important in modern biophysics, because the behaviors of biological actions are based on the dynamics of atoms and nuclei/electrons. In the present lecture, the methods and their performance in quantum chemistry will be explained. The molecular mechanics is also presented in this lecture.

Lecture Notes:

Prerequisite: basic chemistry

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For MS/PhD students in Mindanao State University-Iligan Institute of technology

Chem 339

Theoretical organic chemistry and recent research studies in organic reactions.
by Seiji Mori, PhD (associate professor, Ibaraki University, Japan)
1 unit
held on July 4-6, 2005.

The molecular orbital concept is very important in organic chemistry, specially to predict the reaction mechanisms and the origin of stereoselectivity. The goal of this lecture is to understand the origin of stereochemical issues in organic and organometallic reactions using basic mathematics and quantum chemistry. Our recent research topics will also be presented.

Topics

1. survey of electronic configurations of atoms, and atomic orbitals (1h)
2. molecular orbitals of two atomic systems (3h)
3. overlap, Coulomb, and resonance integrals (1h)
-Why is a sigma-orbital usually lower in energy than a pi-orbital?-
4. survey of extend Huckel theory ( 1h)
5. orbitals of representative molecules (2h)
-methane, ethylene, acetylene, butadiene, propene, and acrolein-
6. frontier orbital and electrostatic interactions (2h)
-donor-acceptor, steric interactions, hyperconjugation, selectivity (see an example of Markovnikov rule)-
7. pericyclic reactions (2h)
-Woodward-Hoffmann rules, ring opening of cyclobutenes, cycloaddition reactions-
8. recent computational studies in organic reactions (1.5 h)
-Mechanisms of Diels-Alder reaction and organometallic reactions-

Prerequisite:

basic mathematics involving matrices,differentials, integrals, and statistics. basic physics including classical mechanics, and organic chemistry.

Lecture Notes:

Please type the password , and click "OK" to get files of the lecture notes. (Lectures 1-8 available on 7/14/2005)

Exam:

To be noticed later