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Citation: Wang Zun-Yao, Xiao He-Ming, Li Jin-Shan. Mechanism of the Reactions F＋Cl₂->ClF ＋Cl and Cl′F＋Cl->Cl′＋ClF[J]. Acta Physico-Chimica Sinica, ;2001, 17(02): 107-110. doi: 10.3866/PKU.WHXB20010203 shu

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

1.
Department of Chemistry,Nanjing University of Science and Technology,Nanjing　210094;Department of Chemical Engineering,Yancheng Institute of Technology,Yancheng　224003

Received Date: 22 May 2000
Available Online: 15 February 2001

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.
- Halogen;Fluorine;Chlorine;Density functional theory;Transition state; Reaction mechanism
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Mechanism of the Reactions F＋Cl2->ClF ＋Cl and Cl′F＋Cl->Cl′＋ClF

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通讯作者: 陈斌, bchen63@163.com

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