Department of Chemistry | University of Victoria

Frank Lab University of Victoria

Department of Chemistry

Chem 453-Structure, Reactivity and Bonding

The goal of the course is to introduce the student to advanced methods in electronic structure theory for evaluation of structure, bonding and reactivity relationships in materials and biological chemistry. The concepts of atomic structure (historical), the Schrodinger equation, effective nuclear charge, electron-electron repulsion, wavefunctions, and atomic orbitals will be reviewed. Periodic trends and electronic properties associated with ionization potentials and electron affinities, electronegativity, and covalent bonding concepts will then be discussed. The fundamentals of molecular symmetry including symmetry elements, symmetry operations, point groups and character tables will be discussed in detail for application to electronic structure theory. A comparison of valence bond (VB) theory and MO fundamentals will be briefly discussed for comparison. Finally, symmetry concepts and the LCAO (Linear Combination of Atomic Orbitals) method will be described for small molecules through larger polyatomics. These models will then be used to understand structure and bonding effects on reactivity: substituent effects, polarizability, noncovalent interactions; solvent effects; HSAB theory, and frontier orbital theory, concerted pericyclic reactions including Diels-Alder, cycloaddition, and sigmatropic rearrangements; molecular orbitals involving d-orbitals in organometallic and transition metal complexes; MO analysis in photochemical concepts, including photophysical processes in solution, quenching, excimers, exciplexes, and energy transfer processes.