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題名: | Computational Study of Bystander Effects in the 1,2-H Shifts of Alkylmethylcarbenes |
作者: | Hu, Ching-Han |
貢獻者: | 化學系 |
日期: | 2000-10
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上傳時間: | 2012-05-03T06:17:00Z
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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 |
顯示於類別: | [化學系] 期刊論文
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