Atom-Bond Electronegativity Equalization Method and its Applications Based on Density Functional Theory

摘要

The atom-bond electronegativity equalization method (ABEEM) and its applications for predicting intrinsic properties of large molecules, such as the charge distribution, the molecular energy, the local softness and the Fukui function, the regio- and stereo-selectivity of Diels–Alder reactions, the linear response function, and the charge polarization normal modes have been formulated. The examples show that there is a very good agreement of the ABEEM results with those of the corresponding ab initio quantum chemical calculations, demonstrating the reasonable and possible ABEEM's applications to the large molecular systems.