An investigation of the applications of localization delocalization matrices on the prediction of reaction characteristics

Abstract

The localization delocalization matrix (LDM) is a complete chemical graph that ties the quantum theory of atoms in molecules (AIM) with chemical graph theory (CGT), allowing for quantitative structure activity relationships (QSAR) to be developed. The utility of the LDM for mechanistic analysis has been explored, and the mean topological contribution of the Frobenius distance between mechanisms has been isolated as a potential metric for analyzing mechanistic similarity. The mechanisms of two crossed dimerization reactions of substituted 1,3,5,7-cyclooctatetraenes have been computationally explored using density functional theory (DFT).