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题名: Computational Study of Bystander Effects in the 1,2-H Shifts of Alkylmethylcarbenes
作者: Hu, Ching-Han
贡献者: 化學系
日期: 2000-10
上传时间: 2012-05-03T06:17:00Z
出版者: Elsevier
摘要: Bystander substituent effects in the 1,2-H shifts of several singlet alkylmethylcarbenes (CH2Y–C–CH3) have been studied using density functional theory. Bystander effects similar to that of alkylchlorocarbenes were observed. The methyl, halo, and phenyl groups accelerate 1,2-H shifts in the order Ph>F>Me>Cl, Br>H. Singlet/triplet energy separation of these carbenes have also been examined. All studied carbenes have singlet ground states, and the ability of Y groups to stabilize the relative energies of singlet states is F>Cl>Br>Ph>Me>H.
關聯: J. Mol. Struct. : Theochem, 531(1-3): 39-49
显示于类别:[化學系] 期刊論文


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