Syllabus: Structure & Bonding 160:344 Spring 2007

1. Basic Principles of Quantum Chemistry

a) The Four Grand Approximations: (a two-way street)

i) Born-Oppenheimer

ii) Orbital

iii) LCAO-MO

iv) Gaussian

Lab 1. Orbitals as functions; Maple

b) Symmetry

Lab 2. GaussView; Gaussian03

2. Calculated Properties

a) States and Orbitals: (Beyond the Orbital Approximation)

i) UV-Vis Spectroscopy

Lab 3. H₂, HeH⁺, LiH²⁺, H₂C=O

ii) Singlet, Triplet…, d orbitals

Lab 4. Inorganic Complexes: high spin – low spin

b) Vibrational States: IR Spectroscopy

Lab 5. Normal modes; resonance and electronegativity

c) Nuclear Magnetic Resonance

i) Chemical Shift

Lab 6. Functional groups revisited; resonance and electronegativity

ii) Nucleus Independent Chemical Shift

Lab 7. Aromaticity

3. Energetics

a) Equilibrium and Transition State Geometries

Lab 8. Rotational Barriers

b) Thermodynamic Properties

Lab 9. Chemical Reactions; mechanisms

c) Solvent

Lab 10. Solvent Reaction Field

4. The Solid State and Polymers

Lab 11. Band Structure; conformation; energetics

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