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题名: Reactions of 2-Propanol with Cu+ in the Gas Phase: A Density Functional Theory Study
作者: Cheng, M. J.;Hu, Ching-Han;Yeh, C. S.
贡献者: 化學系
日期: 2002-11
上传时间: 2012-05-03T06:17:18Z
出版者: American Chemical Society
摘要: The gas phase reactions between Cu+ and 2-propanol have been investigated using density functional theory at the B3LYP/6-311+G(d) and B3LYP/6-311++G(d,p) levels of theories. Seven reaction pathways have been studied. Of all reaction paths, the mechanism involving an electrophile-induced one step syn elimination of H2O has the lowest energy barrier. Dehydration also occurs via the intermediate corresponding to C−O insertion of Cu+. On the H2 elimination channel, reaction begins with C−H insertion of Cu+, followed by hydrogen migrations to form H2−Cu+−acetone or the H2−Cu+−2-propenol intermediates. Our results show that the reaction with copper cation insertion into the H−OCH(CH3)2 bond is unlikely, for its activation energy is 24.5 kcal/mol higher than those of the reactants (Cu+ and 2-propanol). The mechanism involving C−C insertion of Cu+ is also energetically unfavorable. The predicted potential energy surface of reaction and relative energies of the fragmentation products are consistent with available gas phase experiments.
關聯: J. Phys. Chem. A, 106(47): 11570-11580
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