A new electronegativity based approach to the calculation of partial atomic charges and other related reactivity indices in molecules

Abstract

Listen

Translate article

We propose a new approach to the calculation of partial atomic charges in polyatomic molecules. The method involves a locally groupwise electronegativity equalisation procedure and is able to incorporate the effect of connectivity of atoms in the molecule. The calculated charges for a number of isolated molecules and interacting molecular systems involving intermolecular charge transfer show good agreement with ab initio results. The “pile-up” and “spill-over” effects in donor-acceptor interaction is correctly predicted. The same approach has been used for the calculation of other reactivity indices such as the Fukui function and self or mutual softness, for which the numerical results are reported.