Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (02): 107-110.doi: 10.3866/PKU.WHXB20010203

• ARTICLE • Previous Articles     Next Articles

Mechanism of the Reactions F+Cl2->ClF +Cl and Cl′F+Cl->Cl′+ClF

Wang Zun-Yao;Xiao He-Ming;Li Jin-Shan   

  1. Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094;Department of Chemical Engineering,Yancheng Institute of Technology,Yancheng 224003
  • Received:2000-05-22 Revised:2000-07-17 Published:2001-02-15
  • Contact: Xiao He-Ming E-mail:xiao@mail.njust.edu.cn

Abstract: The reaction F+Cl2ClF+Cl was investigated by density functional theory (DFT) at the B3LYP/6311G level. The reaction can occur via a linear transition states with a reaction barrier of 1.24 kJ•mol-1,and can also via two triangle transition states with reaction barriers of 46.37 and 105.09 kJ•mol1,respectively.In addition,we also found that there is no energy barrier when F attacks Cl2 with an angle ∠FClCl of 10-20°(or 160-120°).The energy barrier of the symmetrical reaction Cl′F+ClCl′+ClF was calculated to be 40.57 kJ•mol1.All transition states were confirmed by vibrational analyses and the possible reaction paths were obtained by IRC calculations.

Key words: Halogen, Fluorine, Chlorine, Density functional theory, Transition state