Theoretical study on the mechanism of the reaction acetone + OH: channels towards the formation of methanol |
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| Authors: | Sébastien Canneaux Eric Henon Frédéric Bohr |
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| Affiliation: | (1) Equipe de Chimie Théorique, U.M.R. CNRS 6089, Université de Reims Champagne-Ardenne, U.F.R. Sciences Exactes et Naturelles Moulin de la Housse, BP 1039 -, 51687 Reims, Cedex 2, France |
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| Abstract: | Two possible pathways for the acetone + OH reaction towards the formation of methanol have been examined theoretically. Our results show that both channels are characterized by a substantial activation barrier and reject the possibility of a significant CH3CO + CH3OH channel. This revised version was published online in August 2006 with corrections to the Cover Date. |
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| Keywords: | Acetone transition state methanol ab initio |
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