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Reaction of CS2 with CHBr•− and CBr •−2 in the gas phase: a Theoretical Mechanistic Study

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Abstract

The mechanisms of reactions of CS2 with CHBr•−/CBr •−2 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 CBr •−2 .

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Acknowledgments

Project supported by the National Basic Research Program of China (2013CB430206-01), the National Natural Science Fund (41261052), the Young and Middle-aged Scientific Research Fund of Northwest University for Nationalities (12XB34), and the Fundamental Research Funds for the Central Universities (31920130024).

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Authors and Affiliations

  1. College of Chemical Engineering, Northwest University for Nationalities, Lanzhou, 730030, Gansu, China

    Liang Junxi, Wei Yajun & Li Yu

  2. Institute of Arid Meteorology, CMA, Key Laboratory of Arid Climatic Change and Reducing Disaster of Gansu Province, Key Open Laboratory of Arid Climatic Change and Disaster Reduction of CMA, Lanzhou, 730020, China

    Zhang Qiang

  3. Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-related Polymer Materials, Ministry of Education, Northwest Normal University, Lanzhou, 730070, Gansu, China

    Geng Zhiyuan

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  1. Liang Junxi
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  2. Wei Yajun
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  3. Li Yu
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  4. Zhang Qiang
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  5. Geng Zhiyuan
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Correspondence to Liang Junxi or Zhang Qiang.

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Junxi, L., Yajun, W., Yu, L. et al. Reaction of CS2 with CHBr•− and CBr •−2 in the gas phase: a Theoretical Mechanistic Study. J IRAN CHEM SOC 11, 1345–1352 (2014). https://doi.org/10.1007/s13738-013-0404-4

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