A theoretical study of the photochemical $\alpha$-cleavage processes in symmetric and nonsymmetric ketones

Sumathi, K and Chandra, AK (1987) A theoretical study of the photochemical $\alpha$-cleavage processes in symmetric and nonsymmetric ketones. In: Journal of Photochemistry and Photobiology A: Chemistry, 40 (3). pp. 265-277.

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Abstract

The energy profiles for radical dissociation of the lowest triplet state of various symmetric and non-symmetric ketones have been computed using the MINDO/3 method and employing configuration interaction. The results of radical dissociation of thioformaldehyde were also examined. In each case, the activation barrier arises from an avoided crossing between two states of different symmetry. Our analysis reveals that the perpendicular motion of the carbonyl carbon is an important component in the reaction coordinate.

Item Type:	Journal Article
Publication:	Journal of Photochemistry and Photobiology A: Chemistry
Publisher:	Elsevier Science
Additional Information:	Copyright belongs of this article belongs to Elsevier Science
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	17 Mar 2008
Last Modified:	19 Sep 2010 04:43
URI:	http://eprints.iisc.ac.in/id/eprint/13247

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