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

doi:10.6023/cjoc201509022

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

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CF₃I催化合成中氟夺取途径的密度泛涵理论研究

胡应杰^a,b, 潘仁明^a, 王万军^a,c

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 E-mail:wangwj@sioc.ac.cn

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

Hu Yingjie^a,b, Pan Renming^a, Wan Wanjun^a,c

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

Cite this article

Hu Yingjie, Pan Renming, Wan Wanjun. Density Functional Theory Study on Fluorine Abstraction of the CF₃I Catalytic Synthesis[J]. Chin. J. Org. Chem., 2015, 35(12): 2522-2528.

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CF₃I催化合成中氟夺取途径的密度泛涵理论研究

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

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CF3I催化合成中氟夺取途径的密度泛涵理论研究