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Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10060

Title: Computational Study of Bystander Effects in the 1,2-H Shifts of Alkylmethylcarbenes
Authors: Hu, Ching-Han
Contributors: 化學系
Date: 2000-10
Issue Date: 2012-05-03T06:17:00Z
Publisher: Elsevier
Abstract: 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.
Relation: J. Mol. Struct. : Theochem, 531(1-3): 39-49
Appears in Collections:[化學系] 期刊論文

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