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Role of tunneling of hydrogen in photoenolization of a ketone

Sengupta, Debasis and Chandra, AK (1994) Role of tunneling of hydrogen in photoenolization of a ketone. In: International Journal of Quantum Chemistry, 52 (6). pp. 1317-1328.

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Photoenolization of a ketone in its lowest triplet state was examined using the AM1 semiempirical molecular orbital method with complete geometry optimization at the configuration interaction level in the restricted Hartree-Fock frame. The theoretical barrier fits with a polynomial given by Eq. (1) and the probability of tunneling of hydrogen was calculated by the WKB method. The density of states above the zero-point level was estimated by the Whitten-Rabinovitch approximation. Rate constants for the hydrogen and deuterium-abstraction processes via tunneling were then computed at different temperatures.

Item Type: Journal Article
Publication: International Journal of Quantum Chemistry
Publisher: John Wiley & Sons, Inc.
Additional Information: The copyright belongs to John Wiley & Sons, Inc.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 11 Nov 2005
Last Modified: 27 Aug 2008 11:32
URI: http://eprints.iisc.ac.in/id/eprint/3971

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