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Journal of Mathematical ChemistryVolume 53, Issue 4, April 2015, Pages 1113-1125

A combined technique for computation of energy-effect of cycles in conjugated molecules(Article)

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  • aCenter for Separation Processes Modeling and Nano-Computations, School of Chemical Engineering, College of Engineering, University of Tehran, P. O. Box 11365-4563, Tehran, Iran
  • bUniversity of Kragujevac, P. O. Box 60, Kragujevac, 34000, Serbia
  • cState University of Novi Pazar, Novi Pazar, Serbia
  • dOil and Gas Center of Excellence, University of Tehran, Tehran, Iran

Abstract

A direct method for computation of the energy-effect (ef) of cycles in conjugated molecules is elaborated, based on numerical calculation of the (complex) zeros of certain graph polynomials. Accordingly, the usage of the Coulson integral formula can be avoided, and thus the ef-values can be calculated for arbitrary cycles of arbitrary conjugated systems. © 2015, Springer International Publishing Switzerland.

Author keywords

Chemical graph theoryComputation of characteristic polynomialComputation of zeros of polynomialEnergy-effect of cycle
  • ISSN: 02599791
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1007/s10910-015-0473-y
  • Document Type: Article
  • Publisher: Kluwer Academic Publishers

  Gutman, I.; University of Kragujevac, P. O. Box 60, Kragujevac, Serbia;
© Copyright 2021 Elsevier B.V., All rights reserved.

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