Natural resonance theory: III. Chemical applications
نویسندگان
چکیده
We describe quantitative numerical applications of the natural Ž . 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 CO , formate, and related acyclic species; 3 ionic and 2 . . 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. Q 1998 John Wiley & Sons, Inc. J Comput Chem 19: 628]646, 1998
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ورودعنوان ژورنال:
- Journal of Computational Chemistry
دوره 19 شماره
صفحات -
تاریخ انتشار 1998