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Relating Total π-Electron Energy and Resonance Energy of Benzenoid Molecules with Kekulé- and Clar-Structure-Based Parameters

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Summary.

Within classes of isomeric benzenoid hydrocarbons various Kekulé- and Clar-structure-based parameters (Kekulé structure count, Clar cover count, Herndon number, Zhang–Zhang polynomial) are all mutually correlated. This explains why both the total π-electron energy (E), the Dewar resonance energy (DRE), and the topological resonance energy (TRE) are well correlated with all these parameters. Nevertheless, there exists an optimal value of the variable of the Zhang–Zhang polynomial for which it yields the best results. This optimal value is negative-valued for E, around zero for TRE, and positive-valued for DRE. A somewhat surprising result is that TRE and DRE considerably differ in their dependence on Kekulé- and Clar-structure-based parameters.

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Authors and Affiliations

  1. Faculty of Science, University of Kragujevac, Kragujevac, Montenegro

    Ivan Gutman, Boris Furtula & Slavko Radenković

  2. Faculty of Science, University of Sarajevo, Bosnia and Herzegovina

    Sabina Gojak

  3. Department of Mathematics, IMFM, Ljubljana, Slovenia

    Andrej Vodopivec

Authors
  1. Ivan Gutman
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  2. Sabina Gojak
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  3. Boris Furtula
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  4. Slavko Radenković
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  5. Andrej Vodopivec
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Correspondence to Ivan Gutman.

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Gutman, I., Gojak, S., Furtula, B. et al. Relating Total π-Electron Energy and Resonance Energy of Benzenoid Molecules with Kekulé- and Clar-Structure-Based Parameters. Monatsh. Chem. 137, 1127–1138 (2006). https://doi.org/10.1007/s00706-006-0522-0

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  • DOI: https://doi.org/10.1007/s00706-006-0522-0

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