CAREER: Accurate Quantum Chemical Methods for the Chiroptical Properties of Large Molecules

Virginia Polytechnic Institute And State University, Blacksburg VA

Investigators

Abstract

T. Daniel Crawford is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop and apply accurate quantum chemical methods to the chiroptical properties of large molecules. He will design practical computational tools for the determination of the absolute configurations for newly synthesized chrial molecules and for insight into optical activity. He will also develop new algorithms to overcome the polynomial scaling of coupled cluster theory. In his educational activities, he will develop an integrated computational chemistry program across the undergraduate chemistry curriculum, involving computational experiments for the lab courses. Optical properties of large chiral molecules are of interest to natural product research in order to manipulate and synthesize stereochemically pure chiral drugs. The ultimate goal of this research program is to develop a computationally efficient and accuate method for calculating these properties from first princilpes. The goals of this educational program are not only to teach students the fundamentals of computational chemistry and for what chemical problems computational techniques may be the preferred analytical tool, but also to help them understand why and when such tools might fail. The lab projects will be collected into a computational chemistry handbook to be published in print and on the web for use by other chemistry departments.