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Role of tunneling of hydrogen in the Norrish type II processes in a thione and a ketone

Chandra, AK and Rao, V Sreedhara (1998) Role of tunneling of hydrogen in the Norrish type II processes in a thione and a ketone. In: Journal of Photochemistry and Photobiology A: Chemistry, 115 (01). pp. 35-41.

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Abstract

Intra-molecular hydrogen abstraction reactions were examined in pentane-2-thione in its lowest triplet state using the AM-1 semiempirical molecular orbital method with the geometry optimisation in the unrestricted Hartree-Fock frame. Results were compared with those of pentane-2-one. The role of tunneling of hydrogen was examined in both the conventional transition-state approach and in the RRKM theory of unimolecular reactions. Results reveal that tunneling of hydrogen is less significant to sulfur than to oxygen.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Keywords: hydrogen tunneling;thione;ketone.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 22 Dec 2009 11:19
Last Modified: 19 Sep 2010 05:27
URI: http://eprints.iisc.ernet.in/id/eprint/19150

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