Determination of Three-Center Bond Indices from Population Analyses: A Fuzzy Atom Treatment

A. TORRE; D.R. ALCOBA; L. LAIN; R.C. BOCHICCHIO

JOURNAL OF PHYSICAL CHEMISTRY A

The American Chemical Society

Lugar: New York; Año: 2005 vol. 109 p. 6587 - 6591

1089-5639

This work proposes the use of the treatment referred to as fuzzy atoms to describe three-center bond indices within studies of electron population analysis. A simple manipulation of our algorithms reported previously for describing multicenter bondings enables us to introduce this methodology in our mathematical framework, providing suitable numerical determinations of three-center bond indices, two-center bond ones, and electron atomic populations. The results, obtained in selected systems, are discussed and compared to those arising from other procedures of population analysis.