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：

暂无

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•−.

引用

页码：1345 / 1352

页数：7

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