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Polycyclic Aromatic CompoundsVolume 26, Issue 3, 1 June 2006, Pages 197-206

A difference between the π-electron properties of catafusenes and perifusenes(Article)

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  • aFaculty of Science, University of Sarajevo, Bosnia and Herzegovina
  • bFaculty of Science, University of Kragujevac, Serbia
  • cFaculty of Science, P. O. Box 60, 34000 Kragujevac, Serbia

Abstract

It is shown that there is a remarkable difference between the Kekulé- and Clar-structure-dependence of the total π-electron energy (E) of catafusenes and perifusenes (catacondensed and pericondensed benzenoid molecules). Within classes of isomeric catafusenes the main parameter determining E is the Kekulé structure count whereas the influence of Clar-structure-based features is negligible. Within classes of isomeric perifusenes, Clar-structure-based features, in addition to the Kekulé structures, exhibit a significant effect on E. The present analysis is performed by using the mathematical formalism of the Zhang-Zhang polynomial [whose details are found in the recent paper: Gutman, Furtula, Balaban, Polycyclic Aromatic Compounds 26 (2006) 17-35]. Copyright © 2006 Taylor & Francis Group, LLC.

Author keywords

Benzenoid hydrocarbonsCatafusenesKekulé structurePerifusenesTotal π-electron energyZhang-Zhang polynomial

Indexed keywords

Engineering controlled terms:Aromatic compoundsElectron energy levels
Engineering uncontrolled termsBenzenoid hydrocarbonsCatafusenesElectrons energyKekulé structurePerifusenesStructure-basedTotal π-electron energyWithin classZhang-Zhang polynomialsπ-electrons
Engineering main heading:Dissociation
  • ISSN: 10406638
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1080/10406630600760568
  • Document Type: Article
  • Publisher: Taylor and Francis Inc.

  Gutman, I.; Faculty of Science, P. O. Box 60, Serbia;
© Copyright 2024 Elsevier B.V., All rights reserved.

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