Electron delocalization index based on bond order orbitals

A new index of electron delocalization in atomic rings is introduced and briefly discussed. The newly proposed delocalization descriptor is defined as an atom averaged measure of the effectiveness of forming linear combinations from two-center bond-order orbitals for a given sequence of bonded atomic triplets, and corresponds directly to electron population analysis; it allows one to get very compact and intuitive description of pi-conjugation effects without additional parametrization and calibration to the reference molecular systems. The numerical results of illustrative calculations for several typical aromatic and homoaromatic compounds seem to validate the presented methodology and definitions. (C) 2014 Elsevier B. V. All rights reserved.