Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (01): 12-14.doi: 10.3866/PKU.WHXB19940104

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

Li Qing-Ming, Fang De-Cai, Fu Xiao-Yuan   

  1. Chemistry Department, Beijing Normal University, Beijing 100875
  • Received:1993-09-24 Revised:1993-10-16 Published:1994-01-15
  • Contact: Fu Xiao-Yuan

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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.

Key words: Methyl fluoride, Hydrogen fluoride, Elimination reaction, Substituent effect