A novel approach for the study of intermolecular interactions: molecular deformation densities

Abstract

A new method to study intermolecular interactions via direct electron density measurements has been proposed. This approach involves the sum of constituent molecular electron densities as a reference rather than the usual sum of spherical atom densities for the evaluation of deformation densities. One may thus be able to focus specifically on the regions involving dominant intermolecular interactions such as hydrogen bonding, charge transfer, etc.