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Chemical Physics LettersVolume 614, 20 October 2014, Pages 104-109

A case of breakdown of the Pauling bond order concept(Article)

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  • Faculty of Science, University of Kragujevac, P.O. Box 60, Kragujevac, 34000, Serbia

Abstract

According to the Pauling bond orders, the lengths of the rung carbon-carbon bonds along the central hexagonal chain in chevron-type benzenoid molecules are monotonically changed. The calculated bond lengths obtained at the B3LYP/6-311G(d,p) level of theory show that this regularity holds only for the first few members of the chevron homologous series. In the case of higher members of the series, the predictions of the Pauling bond orders are false. This indicates that the Pauling bond orders are not generally applicable for the prediction of bond lengths.

Indexed keywords

Engineering controlled terms:ChemistryPhysical chemistry
Engineering uncontrolled termsBond orderingBond ordersCarbon-carbon bondHomologous series
Engineering main heading:Carbon

Funding details

Funding sponsor Funding number Acronym
Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja174033MPNTR

  • 1

    This work was supported by the Ministry of Science of Serbia (Grant No. 174033 ). The authors thank the anonymous referee for pointing out the existence of strain in chevrons and for suggesting the study of their σ-biradicals.

  • ISSN: 00092614
  • CODEN: CHPLB
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1016/j.cplett.2014.09.008
  • Document Type: Article
  • Publisher: Elsevier

  Radenković, S.; Faculty of Science, University of Kragujevac, P.O. Box 60, Kragujevac, Serbia
© Copyright 2014 Elsevier B.V., All rights reserved.

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