CAREER: Theoretical Studies of Bond-Breaking, Diradicals, and Nondynamical Correlation

Georgia Tech Research Corporation, Atlanta GA

Investigators

Abstract

C. David Sherrill of Georgia Tech is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop electronic structure algorithms that will be applicable to diradical-forming reactions such as Bergman and Diels-Alder reactions. These new methods will allow study of the competition between concerted and stepwise mechanisms in prototype organic reactions. As part of his education plan, Sherrill will enhance the presentation of quantum mechanics in various courses through diverse learning environments, emphasizing visual and interactive components as well as web-based resources. Despite the enormous success of electronic structure theory in providing accurate structures and molecular properties for large molecules, many crucial areas of chemistry remain beyond the reach of these methods. In particular, the theoretical description of bond-breaking processes remains a challenge, and this research program will address this inadequacy. Although quantum mechanics is often considered esoteric and difficult, its growing importance in areas such as molecular-scale materials design and electronic devices requires that this subject be made more readily accessible to students.