Publication

A comparison of approaches to estimate the resonance energy

Zielinski, M., Havenith, R. W. A., Jenneskens, L. W. & van Lenthe, J. H., Sep-2010, In : Theoretical Chemistry Accounts. 127, 1-2, p. 19-25 7 p.

Research output: Contribution to journalEditorialAcademicpeer-review

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
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

ID: 5161749