Chin. J. Org. Chem. ›› 2015, Vol. 35 ›› Issue (12): 2522-2528.DOI: 10.6023/cjoc201509022 Previous Articles     Next Articles



胡应杰a,b, 潘仁明a, 王万军a,c   

  1. a 南京理工大学化工学院 南京 210094;
    b 南京晓庄学院环境科学学院 南京 211171;
    c 中国科学院上海有机化学研究所 上海 200032
  • 收稿日期:2015-09-20 修回日期:2015-10-17 发布日期:2015-10-26
  • 通讯作者: 王万军

Density Functional Theory Study on Fluorine Abstraction of the CF3I Catalytic Synthesis

Hu Yingjiea,b, Pan Renminga, Wan Wanjuna,c   

  1. a School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094;
    b School of Environmental Science, Nanjing Xiaozhuang University, Nanjing 211171;
    c Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032
  • Received:2015-09-20 Revised:2015-10-17 Published:2015-10-26

CF3I has been widely used in the fields such as refrigerants, etching agents, foaming agents, fire extinguishing agents and organic fluorine industry. By reacting CHF3 with I2 in the presence of a catalyst, CHF3 can transform into CF3I. Aiming at this catalytic process, possible reaction pathways for the generation of CF3 (an important intermediate), CF4 (a main byproduct) and coke (an important reason for the catalyst deactivation) are investigated with quantum chemistry methods using density functional theory (DFT). The results show that CF2 and CF3 could abstract the fluorine from CFCF3 in multisteps over graphite(001) surface to afford CF3, CF4 and C2 radical respectively. It is also found that the coke deposition in experiments is due to the above fluorine abstraction. The suggested mechanism is in agreement with available experimental data and theoretical computations.

Key words: CF3I, synthesis, CFCF3, fluorine abstraction, activated carbon