Investigation on the mechanism and applications of the reaction Cl_2 +2HBr=2HCl+Br_2

摘要

The mechanism of reaction Cl_2+2HBr=2HCl+Br_2 has been carefully investigated with density functional theory (DFT) at 3LYP/6-311 G level. A series of three-centred and four-cen- tred transition states have been obtained. The activation energy (138.96 and 147.24 kj/mol, re- spectively) of two bimolecular elementary reactions Cl_2 + HBr → HCl + BrCl and BrCl + HBr → HCl + Br_2 is smaller than the dissociation energy of Cl_2, HBr and BrCl, indicating that it is favorable for the title reaction occurring in the bimolecular form.