Optical Activity and Chiral Molecular Structure

T. Daniel Crawford, Department of Chemistry, Virginia Tech, Blacksburg, Virginia

Although the optical activity of chiral structures has been known for nearly two centuries, our chemical intuition for properties such as optical rotation remains woefully immature.  While organic chemists have devised empirical protocols (e.g. the venerated octant rule) to predict optical activity, such rules quickly fail outside the limited spectrum of simple molecules for which they were originally designed.  However, the emergence of advanced quantum chemical models for the first-principles calculation of molecular properties offers an exciting opportunity to examine closely the relationship between intrinsic molecular/electronic structure and chiroptical response.  This talk will provide an overview of the current state of ab initio models of optical rotation and their potential to yield the foundation for a chemically intuitive understanding of optical activity.

Oral