Hybridization as a Metric for the Reaction Coordinate of Chemical Reactions

Abstract

The reaction coordinate is usually chosen to be a simple function of the bonds that are broken or formed in a chemical reaction. Although such an approach is adequate for the analysis of isolated reaction processes, it does not provide a general metric that allows ready comparison between different chemical reactions. In this paper, we introduce hybridization as a unifying metric for the degree of structural progress in organic reaction processes and illustrate the usefulness of such an analysis by reference to the Hammond postulate and electrocyclic reactions.