Electron localization in molecules. A comparative study of scalar fields

Abstract

The features of electron localization molecules as portrayed by electron density and its Laplacian, electron localization function and electrostatic potential are compared and contrasted. The usual chemical bonding information is furnished by all these scalar fields. The unusual charge localization patterns exhibited by the rigorous topography of the molecular electrostatic potential are found to be of great value for explaining the classical chemical terms such as lone pairs, p bonds, etc. The structural features brought out by the molecular electrostatic potential resemble those obtained from the application of Linnett theory. Furthermore, such topographical investigation provides deeper insights into the longrange, predominantly electrostatic interactions. They are expected to be of great utility for understanding interactions of biomolecules, catalysts (such as zeolites) and drugs.