| Theoretical Study on the Reaction Mechanism of F2 ＋ 2HBr = 2HF ＋ Br2 |
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| 引用本文： | SUN De-Shenga,b WANG Zun-Yaob YANG Chun-Shengb a (School of Chemistry and Chemical Engineering,Nanjing University of Technology,Jiangsu,Nanjing 210009,China) b(Department of Chemical Engineering,Yancheng Institute of Technology,Jiangsu,Yancheng 224003,China). Theoretical Study on the Reaction Mechanism of F2 ＋ 2HBr = 2HF ＋ Br2[J]. 结构化学, 2005, 24(11): 1328-1333 |
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| 作者姓名： | SUN De-Shenga b WANG Zun-Yaob YANG Chun-Shengb a (School of Chemistry and Chemical Engineering Nanjing University of Technology Jiangsu Nanjing 210009 China) b(Department of Chemical Engineering Yancheng Institute of Technology Jiangsu Yancheng 224003 China) |
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| 作者单位： | SUN De-Shenga，b WANG Zun-Yaob YANG Chun-Shengb a (School of Chemistry and Chemical Engineering，Nanjing University of Technology，Jiangsu，Nanjing 210009，China) b(Department of Chemical Engineering，Yancheng Institute of Technology，Jiangsu，Yancheng 224003，China) |
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| 基金项目： | This work was supported by the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in JiangSu (No. 04KJB150149) |
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| 摘 要： | 1 INTRODUCTION The replacement reactions between halide and hy- drogen halide, or halide and halide are basic reac- tions in chemistry. Goldfinger et al. have speculated by experiment that the gas reaction between chlorine and hydrogen bromide might be a two-step intermo- lecular reaction[1, 2]. But gas reactions between other halides and hydrogen halides haven’t been reported experimentally so far. About theoretical investiga- tion, colinearity quantum mechanics, vibrational tran- sitio…
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| 关 键 词： | 化学反应 置换反应 卤化物 氢 反应速率 |
Theoretical Study on the Reaction Mechanism of F2+2HBr=2HF+Br2 |
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| SUN De-Sheng,WANG Zun-Yao,YANG Chun-Sheng. Theoretical Study on the Reaction Mechanism of F2+2HBr=2HF+Br2[J]. Chinese Journal of Structural Chemistry, 2005, 24(11): 1328-1333 |
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| Authors: | SUN De-Sheng WANG Zun-Yao YANG Chun-Sheng |
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| Affiliation: | 1. School of Chemistry and Chemical Engineering, Nanjing University of Technology,Jiangsu, Nanjing 210009, China;Department of Chemical Engineering, Yancheng Institute of Technology, Jiangsu, Yancheng 224003, China
2. Department of Chemical Engineering, Yancheng Institute of Technology, Jiangsu, Yancheng 224003, China |
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| Abstract: | The gas phase reaction mechanism of F2 + 2HBr = 2HF + Br2 has been investigated by (U)MP2 at 6-311G** level, and a series of four-center and three-center transition states have been obtained. The reaction mechanism was achieved by comparing the activation energy of seven reaction paths, i.e. the dissociation energy of F2 is less than the activation energy of the bimolecular elementary reaction F2 + HBr → HF + BrF. Thus it is theoretically proved that the title reaction occurs more easily inthe free radical reaction with three medium steps. |
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| Keywords: | (U)MP2 transition state reaction mechanism free radical reaction. |
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