Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1982) Molecular inversion in the nπ∗ states: a theoretical investigation of some model systems in a semiempirical molecular orbital framework International Journal of Quantum Chemistry, 22 (4). pp. 775-782. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...
Related URL: http://dx.doi.org/10.1002/qua.560220410
Abstract
The considerations of Walsh rules are extended to rationalize the loss of planarity in the 1,3nπ∗ states of simple carbonyl and thiocarbonyl molecules. The role of Fermi correlation in shaping the differences between conformations in the singlet and the triplet state is emphasized. The role played by the π∗ orbital is also considered.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 3161 |
| Deposited On: | 11 Oct 2010 10:06 |
| Last Modified: | 24 Jan 2011 08:07 |
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