物理化学学报 >> 1994, Vol. 10 >> Issue (01): 12-14.doi: 10.3866/PKU.WHXB19940104
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李庆明, 方德彩, 傅孝愿
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Li Qing-Ming, Fang De-Cai, Fu Xiao-Yuan
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关键词: 烷基氟化物, 氟化氢, 消除反应, 取代基效应
Abstract:
The substituent effect of the 1-1 elimination reaction of hydrogen fluoride from ethyl fluoride have been studied by ab initio method at the HF/3-21G level. The reactants are CH_3CH_2F, CH_3CHF_2, CH_2FCH_2F, CH_3CH_2CH_2F, CH_3CHFCH_3, CH_3CHFCN, CH_2CNCH_2F, CH_2NH_2CH_2F, CH_3CHFNH_2 and their reaction barriers are 369.5, 433.5, 306.9, 365.6, 357.3, 354.1, 383.2, 370.3, 250.3 kJ·mo1~(-1) respectively. It can be concluded that the 1-1 elimination reaction of CH3_CHFNH_2 is the easiest to proceed. This conclusion can be rationalized by its characteristic transition state geometry.
Key words: Methyl fluoride, Hydrogen fluoride, Elimination reaction, Substituent effect
李庆明, 方德彩, 傅孝愿. 烷基氟化物消除氟化氢反应的取代基效应-2[J]. 物理化学学报, 1994, 10(01): 12-14.
Li Qing-Ming, Fang De-Cai, Fu Xiao-Yuan. Theoretical Study on the Substituent Effect of the Elimination of Hydrogen Fluoride from Ethyl Fluoride-2[J]. Acta Phys. -Chim. Sin., 1994, 10(01): 12-14.
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http://www.whxb.pku.edu.cn/CN/Y1994/V10/I01/12
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