Natural resonance theory: III. Chemical applications

Abstract

We describe quantitative numerical applications of the natural resonance theory (NRT) to a variety of chemical bonding types, in order to demonstrate the generality and practicality of the method for a wide range of chemical systems. Illustrative applications are presented for (1) benzene and polycyclic aromatics; (2) CO2, formate, and related acyclic species; (3) ionic and polar compounds; (4) coordinate covalent compounds and complexes; (5) hypervalent and electron-deficient species; (6) noncovalent H-bonded complex; and (7) a model Diels-Alder chemical reaction surface. The examples exhibit the general harmony of NRT weightings with qualitative resonance-theoretic concepts and illustrate how these concepts can be extended to many new types of chemical phenomena at a quanitative ab initio level. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 628–646, 1998