A comparison of approaches to estimate the resonance energy

Marcin Zielinski*, Remco W. A. Havenith, Leonardus W. Jenneskens, Joop H. van Lenthe

*Corresponding author for this work

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21 Citations (Scopus)

Abstract

We discuss Ab Initio approaches to calculate the energy lowering (stabilisation) due to aromaticity. We compare the valence bond method and the block-localised wave function approaches to calculate the resonance energy. We conclude that the valence bond approach employs a Pauling-Wheland resonance energy and that the block-localised approach employs a delocalisation criterion. The latter is shown to be more basis set dependent in a series of illustrative calculations.

Original languageEnglish
Pages (from-to)19-25
Number of pages7
JournalTheoretical Chemistry Accounts
Volume127
Issue number1-2
DOIs
Publication statusPublished - Sep-2010

Keywords

  • Resonance
  • Delocalisation
  • Complete basis
  • Block-localised
  • Valence bond
  • ELECTRONIC-STRUCTURE
  • CHEMICAL-BOND
  • VB-SCF
  • BENZENE
  • DELOCALIZATION
  • CYCLOBUTADIENE
  • APPROXIMATION
  • HYDROCARBONS
  • MOLECULES
  • CURVE

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