CH637 Special Topics: Computational Chemistry - Understanding Mechanisms and Stereoselectivity of Synthetic Organic Reactions through Computations
Oregon State University
Winter 2009
Instructor: Paul H.-Y. Cheong
Lectures: Gilbert 324, TTh 4-5:20PM
Office: Gilbert 303
Office Hours: drop in or by appointment
Phone: 737-6760
E-mail: paulc@science.oregonstate.edu
Website: http://www.chemistry.oregonstate.edu/cheong/
Course text:
Essentials of Computational Chemistry: Theories and Models 2nd Edition, by Christopher J. Cramer; Wiley, 2004; ISBN-10: 0470091827; ISBN-13: 978-0470091821
Objective:
The goal of this class is for you to be able to understand, use, and gauge computational chemistry literature and research.
Topics:
- Evaluating the merits and effectiveness of computational work in general.
- Mechanisms and Selectivities of Modern Synthetic Organic Reactions
- Various Computational Methods:
Ab-Initio, Density Functional Theory, Molecular Mechanics, Semi-Empirical Methods, Composite Methods, Solvation Methods
Gaussian vs Slater, Pople, Correlation Consistent, Polarization Consistent, Basis Set Limit
Geometry Optimization, Vibrational/Thermochemical Analysis, Transition States, Dynamics, Conformational Search, Single Points, Solvation
Electrostatic Potentials, Dipoles, Charges, Geometry, Multiplicity, Spins
Bond Dissociation Energy, Resonance Stabilization Energy, Isodesmic Reaction, Error Cancellation, Basis Set Limit, Extrapolation, Solvation, Benchmarking, Docking, Conformational Search
Grading policy:
30% Participation + 35% Research Article Review(s) + 35% Proposed Study