A new theoretical approach to the empirical resonance energies of the aromatic hydrocarbons |
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Authors: | Takeshi Nakajima Masahiro Kataoka |
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Institution: | (1) Department of Chemistry, Faculty of Dentistry, Ohu University, 963 Koriyama, Japan;(2) Tohoku College of Pharmacy, 4-4-1 Komatsushima, 981 Sendai, Japan |
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Abstract: | In the framework of the Hückel MO approximation, the differences in total binding energy between a given molecule and the corresponding distorted Kekulé-type structure are calculated for a variety of benzenoid hydrocarbons. The total binding energy is assumed to be given by the sum of the -electron and -electron binding energies. It is shown that there is a good linear relationship between the calculated differences in total binding energy and the -electron delocalization energies (DE) as obtained by using the simple Hückel MO method. This provides a physical basis for the use of the -electron DE as a theoretical index to the empirical resonance energy (RE). Further, by examining the changes in -electron binding energy between a given molecule and the corresponding distorted Kekulé-type structure, it is concluded that in benzenoid hydrocarbons the main contributor to the RE is not the -electron DE but the compressional energy of bonds. |
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Keywords: | Delocalization energy Resonance energy Compressional energy of bonds" target="_blank">gif" alt="sgr" align="BASELINE" BORDER="0"> bonds |
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