| 烷基氟化物消除氟化氢反应的取代基效应-2 |
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| 引用本文： | 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(1): 12-14. DOI: 10.3866/PKU.WHXB19940104 |
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| 作者姓名： | 李庆明 方德彩 傅孝愿 |
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| 作者单位： | Chemistry Department, Beijing Normal University, Beijing 100875 |
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| 摘 要： |
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| 关 键 词： | 烷基氟化物 氟化氢 消除反应 取代基效应 |
| 收稿时间： | 1993-09-24 |
| 修稿时间： | 1993-10-16 |
Theoretical Study on the Substituent Effect of the Elimination of Hydrogen Fluoride from Ethyl Fluoride-2 |
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| 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 Physico-Chimica Sinica, 1994, 10(1): 12-14. DOI: 10.3866/PKU.WHXB19940104 |
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| Authors: | Li Qing-Ming Fang De-Cai Fu Xiao-Yuan |
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| Affiliation: | Chemistry Department, Beijing Normal University, Beijing 100875 |
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| 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. |
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| Keywords: | Methyl fluoride Hydrogen fluoride Elimination reaction Substituent effect |
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