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The gas phase reaction mechanism of F2 + 2HBr = 2HF + Br2 has been investigated by (U)MP2 at 6-311G** level, and a series of four-center and three-center transition states have been obtained. The reaction mechanism was achieved by comparing the activation energy of seven reaction paths, i.e. the dissociation energy of F2 is less than the activation energy of the bimolecular elementary reaction F2 + HBr → HF + BrF. Thus it is theoretically proved that the title reaction occurs more easily in the free radical reaction with three medium steps.
The gas phase reaction mechanism of F2 + 2HBr = 2HF + Br2 has been investigated by (U) MP2 at 6-311G ** level, and a series of four-center and three-center transition states have been. The reaction mechanism was achieved by comparing the activation energy of seven reaction paths, ie the dissociation energy of F2 is less than the activation energy of the bimolecular elementary reaction F2 + HBr → HF + BrF. Thus it is theoretically proved that the title reaction occurs more easily in the free radical reaction with three medium steps.