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Research Article

Determining the Number of Resonance Structures in Concealed Non-Kekuléan Benzenoid Hydrocarbons

Jerry Ray Dias*

Department of Chemistry, University of Missouri, Kansas City, Missouri 64110-2499

Gordon C. Cash*

Risk Assessment Division (7403), Office of Pollution Prevention and Toxics, U.S. Environmental Protection Agency, 1200 Pennsylvania Avenue, N.W., Washington, D.C. 20460

J. Chem. Inf. Comput. Sci., 2001, 41 (1), pp 129–133

DOI: 10.1021/ci000064t

Publication Date (Web): December 7, 2000

Corresponding authors phone: (816)235-2284; fax: (816)235-1717; e-mail: diasj@umkc.edu (Dias); e-mail: cash.gordon@epamail.epa.gov (Cash).

Abstract

The number of resonance structures (SC) for previously published concealed non-Kekuléan benzenoid hydrocarbons is determined. Using a simple computer program, analytical expressions for determining SC for various classes of non-Kekuléan (free-radical) benzenoid hydrocarbons are derived, and some properties of concealed non-Kekuléan benzenoid hydrocarbons are studied.

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