A comparison of approaches to estimate the resonance energyZielinski, 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 journal › Editorial › Academic › peer-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.
|Number of pages||7|
|Journal||Theoretical Chemistry Accounts|
|Publication status||Published - Sep-2010|
- Resonance, Delocalisation, Complete basis, Block-localised, Valence bond, ELECTRONIC-STRUCTURE, CHEMICAL-BOND, VB-SCF, BENZENE, DELOCALIZATION, CYCLOBUTADIENE, APPROXIMATION, HYDROCARBONS, MOLECULES, CURVE