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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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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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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DOI: https://doi.org/10.1007/s13738-013-0404-4