Conjugated circuits and resonance energies of benzenoid hydrocarbons |
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Authors: | Milan Randić |
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Institution: | Department of Chemistry, Tufts University, Medford, Massachusetts 02155, USA |
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Abstract: | A concept of conjugated circuits contained in Kekulé forms of benzenoid hydrocarbons is considered. Circuits of size (4n + 2) in which CC single and double bonds formally alternate are enumerated and serve as the basis for the characterization of a given system. Resonance energies of benzenoid systems are given by contributions of conjugated circuits of different size. The scheme permits the expression of resonance energies of different molecules in terms of selected reference compounds, such as linear acenes. The approach is illustrated on a dozen benzenoid hydrocarbons and the calculated resonance energies are on average within 0.05 eV of the values obtained by SCF MO calculations. |
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Keywords: | Author to whom correspondence should be forwarded address during 1976: Herzberg Institute of Astrophysics National Research Council of Canada Ottawa KIA OR6 Canada |
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