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 language | English |
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Pages (from-to) | 19-25 |
Number of pages | 7 |
Journal | Theoretical Chemistry Accounts |
Volume | 127 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - Sep-2010 |
Keywords
- Resonance
- Delocalisation
- Complete basis
- Block-localised
- Valence bond
- ELECTRONIC-STRUCTURE
- CHEMICAL-BOND
- VB-SCF
- BENZENE
- DELOCALIZATION
- CYCLOBUTADIENE
- APPROXIMATION
- HYDROCARBONS
- MOLECULES
- CURVE