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Activation barrier for the alpha.-cleavage process in thiones

Sumathi, K and Chandra, Asish K (1988) Activation barrier for the alpha.-cleavage process in thiones. In: Journal of Organic Chemistry, 53 (6). pp. 1239-1243.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jo00241a022

Abstract

The Occurrence of the Norrish type I a-cleavage process in some thio compounds has been examined by using the MIND013 method and employing the configuration interaction. Results reveal that where the radiationless process is not efficient, thio compounds can undergo photodissociation into radicals in their lowest triplet and singlet excited states. The activation barriers in all these cases arise from an avoided crossing between two states of different symmetries. The calculations of activation barriers by the CNDO-CI and MINDO-CI procedures reveal that the MINDO-CI method leads to realistic values of the activation energies.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 07 Sep 2010 06:57
Last Modified: 19 Sep 2010 06:15
URI: http://eprints.iisc.ernet.in/id/eprint/31598

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