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Citation: 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(01): 12-14. doi: 10.3866/PKU.WHXB19940104 shu

Theoretical Study on the Substituent Effect of the Elimination of Hydrogen Fluoride from Ethyl Fluoride-2

1.
Chemistry Department, Beijing Normal University, Beijing 100875

Received Date: 24 September 1993
Available Online: 15 January 1994

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.
- Methyl fluoride,
- Hydrogen fluoride,
- Elimination reaction,
- Substituent effect
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