A Study on the Mechanism of the Reaction Cl+F2→ClF+F and F+ClF′→ClF+F′with Density Functional Theory (DFT)

The mechanismof the reactions Cl+F2→ClF+F and F+ClF′→ClF+F′were investigated by density functional theory (DFT) at B3LYP/6-311G* level. The transition state of the former reaction is a triangle and it’s activation energy 15.57kJ·mol-1. The latter one is linear and triangle and their activate energy is 11.52 and 196.25kJ·mol-1, respectively. All the results are verified by vibrational analysis and IRC calculations.