引用本文:
王遵尧, 肖鹤鸣, 李金山. F＋Cl2->ClF＋Cl和Cl′F＋Cl->Cl′＋ClF的反应机理[J]. 物理化学学报,
2001, 17(02): 107-110.
doi:
10.3866/PKU.WHXB20010203
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
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
F＋Cl2->ClF＋Cl和Cl′F＋Cl->Cl′＋ClF的反应机理
摘要:
用密度泛函理论(DFT)B3LYP方法,取6311G基组,计算研究了F＋Cl2ClF＋Cl的反应机理.求得1个线形和2个三角形过渡态,反应能垒分别为1.24、46.37和105.09kJ•mol－1；同时发现F以∠FClCl为10～20°（或 120～160°）进攻Cl2时,反应无能垒.此外,求得对称反应Cl′F＋ClCl′＋ClF的能垒为40.57 kJ•mol－1的1个过渡态.
English
Mechanism of the Reactions F＋Cl2->ClF ＋Cl and Cl′F＋Cl->Cl′＋ClF
Abstract:
The reaction F＋Cl2ClF＋Cl was investigated by density functional theory (DFT) at the B3LYP/6311G 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•mol1,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＋ClCl′＋ClF was calculated to be 40.57 kJ•mol1.All transition states were confirmed by vibrational analyses and the possible reaction paths were obtained by IRC calculations.
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