Molecular inversion in the nπ states: a theoretical investigation of some model systems in a semiempirical molecular orbital framework

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 1,3 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.

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ID Code:3161
Deposited On:11 Oct 2010 10:06
Last Modified:24 Jan 2011 08:07

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