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Citation: YUAN Li-Xia, YANG Guo-Ying, SUN De-Sheng, WANG Zun-Yao, CHI Qing-Qing. Theoretical and Experimental Study on the Reaction Mechanism of Br₂+Cl₂=2BrCl[J]. Acta Physico-Chimica Sinica, ;2006, 22(10): 1191-1195. doi: 10.3866/PKU.WHXB20061004 shu

Theoretical and Experimental Study on the Reaction Mechanism of Br₂+Cl₂=2BrCl

1.
School of Biological and Chemical Engineering, Jiaxing University, Jiaxing 314001, P. R. China; School of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, P. R. China

Received Date: 24 March 2006
Available Online: 11 October 2006

The gas phase reaction mechanism of Br2+Cl2=2BrCl had been investigated by (U)MP2 at 6-311G* level, and a series of four-centered and three-centered transition states were obtained. Comparing the activation energies of three reaction paths, the result was achieved as follows: the minimum activation energy of the bimolecular elementary reaction Br2+Cl2=2BrCl was less than the dissociation energies of Br2 and Cl2. It was thus theoretically proved that the titled reaction occurred more easily in the bimolecular form without light initiation. However, if the reaction system was initiated by light, the titled reaction was completed quickly through the reaction path of Br atom reacting with Cl2 or Cl atom reacting with Br2. The theoretical result was further verified by determination of the absorbency (with or without light initiation) at 412 nm.
- Bromine;Chlorine;Bromine chloride;Transition state;Reaction mechanism;Spectrophotometry
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沈阳化工大学材料科学与工程学院沈阳 110142

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Theoretical and Experimental Study on the Reaction Mechanism of Br2+Cl2=2BrCl

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通讯作者: 陈斌, bchen63@163.com

Theoretical and Experimental Study on the Reaction Mechanism of Br₂+Cl₂=2BrCl