A. Historical aspects of theoretical chemistry
B. Thermodynamics and kinetics
A. Strain energies
B. Limitations of methods based on group equivalents
A. Geometries from Z Matrices
B. Computer graphics and geometries
C. Overview of computational methods
1. Molecular Mechanics vs. Quantum Mechanics
D. Problems associated with energy minimizations
A. Force fields for MM calculations
Force Field ReferencesB. Examples of molecular mechanics calculations
1. Analysis of output
2. Treatment of conjugated pi systems
3. Hydrogen bonding
C. The local minima problem
D. Examples of the Prediction of Reaction Products Using Molecular Mechanics
1. Orbital symmetries
B. Group orbitals
1. Molecular orbitals from group orbitals
C. Frontier molecular orbital theory
A. The Schrödinger equation
B. Simple Huckel calculations
1. HOMOs and LUMOs
2. The concept of aromaticity
C. Extended Huckel calculations
1. Used to obtain orbital Symmetries
2. Correlation diagrams
D. SCF calculations
E. Semi-empirical calculations including SCF
1. Introduction to various methods (MNDO, AM-1, PM3, etc)
2. The Output of a MOPAC or AMPAC Calculation
a. Optimized geometry, heat of formation, ionization potential, molecular orbitals, atomic electron densities and charges, dipole moment, bond orders
3. Semi-empirical calculations on open shell systems
4. Examples of the use of semi-empirical calculations
A. Basis sets available
1. The concept of Gaussian orbitals
2. Minimal basis sets
3. Split valence basis sets
a. Addition of d orbitals
B. Electron correlation
C. Density functional theory
D. The output of a Gaussian calculation
E. Comparisons between semi-empirical and ab initio calculations
A. Defining a transition state
B. Estimation of transition state energies using qualitative MO theory
1. FMO theory and correlation diagrams
C. Quantum mechanical calculations of transition state energies
1. Example: the Diels-Alder reaction
D. Molecular mechanics treatment of transition states
1. The Diels-Alder reaction
2. Cyclization of 5-hexenyl radicals
E. Transition state spectroscopy - theory and experiment in concert
A. Differences in gas phase vs. solution
1. Calculation of dipole moments and heats of solution
2. Treatment of biological molecules
B. The SN2 Reaction as an illustrative example of solvent effects
A. Conformations of small molecules
B. Molecular dynamics and experiments in determining the structures of macromolecules.