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.Full text not available from this repository. (Request a copy)
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|
|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|
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