NATURAL RESONANCE THEORY - III - CHEMICAL APPLICATIONS

We describe quantitative numerical applications of the natural resonan ce theory (NRT) to a variety of chemical bending types, in order to de monstrate the generality and practicality of the method for a wide ran ge of chemical systems. illustrative applications are presented for 1) benzene and polycyclic aromatics; 2) CO2, formate, and related acycli c species; 3) ionic and polar compounds; 4) coordinate covalent compou nds and complexes; 5) hypervalent and electron-deficient species; 6) n oncovalent PI-bonded complex; and 7) a model Diels-Alder chemical reac tion surface. The examples exhibit the general harmony of NRT weightin gs with qualitative resonance-theoretic concepts and illustrate how th ese concerts can be extended to many new types of chemical phenomena a t a quanitative ab initio level. (C) 1998 John Wiley & Sons, Inc.