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

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•−.