A comparison of approaches to estimate the resonance energy
| Autor: | Joop H. van Lenthe, Leonardus W. Jenneskens, Marcin Zielinski, Remco W. A. Havenith |
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| Přispěvatelé: | Zernike Institute for Advanced Materials |
| Rok vydání: | 2010 |
| Předmět: |
BENZENE
Ab initio 010402 general chemistry Resonance 01 natural sciences Resonance (particle physics) VB-SCF MOLECULES Delocalized electron Computational chemistry 0103 physical sciences Physics::Atomic and Molecular Clusters Valence bond Single bond CHEMICAL-BOND Physical and Theoretical Chemistry CURVE Block-localised 010304 chemical physics Chemistry Complete basis DELOCALIZATION CYCLOBUTADIENE Bond order 0104 chemical sciences Computational physics ELECTRONIC-STRUCTURE Modern valence bond theory Valence bond theory HYDROCARBONS Generalized valence bond Delocalisation APPROXIMATION |
| Zdroj: | Theoretical Chemistry Accounts, 127(1-2), 19-25. SPRINGER |
| ISSN: | 1432-2234 1432-881X |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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