Reaction of CS2 with CHBr•− and CBr2•− in the gas phase: a Theoretical Mechanistic Study

被引：0
作者：
Liang Junxi
Wei Yajun
Li Yu
Zhang Qiang
Geng Zhiyuan
机构：
[1] Northwest University for Nationalities,College of Chemical Engineering
[2] Institute of Arid Meteorology,Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco
[3] CMA,environment
[4] Key Laboratory of Arid Climatic Change and Reducing Disaster of Gansu Province,related Polymer Materials
[5] Key Open Laboratory of Arid Climatic Change and Disaster Reduction of CMA,undefined
[6] Ministry of Education,undefined
[7] Northwest Normal University,undefined
来源：
Journal of the Iranian Chemical Society | 2014年 / 11卷
关键词：
CS; molecule; Reaction mechanism; Density functional theory (DFT);
D O I：
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中图分类号：
学科分类号：
摘要：
The mechanisms of reactions of CS2 with CHBr•−/CBr2•− anions have been investigated by density functional theory calculations. Our results strongly suggest that the main pathway is middle-C attack, which is highly exothermic. The primary ionic products are Br− and C2S2−, and SCHBr− is a minor product. Theoretical results are consistent with experimental observation. Based on the investigations presented here, we confirm that CHBr•− is more reactive than CBr2•−.
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页码：1345 / 1352
页数：7
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