Theoretical Mechanism Study of the Reaction between CF_2ClBr and O(~1D)

In this paper,density function theory(DFT) B3LYP method was employed to study the reaction mechanism between the reaction and CF2ClBr with O(1D) at the 6-311++G(d,p) level.The study results indicate that there are six reaction pathways in this reaction and it is a multi-step process,and that five transition states and ten intermediates are found.From the energy analysis,the energy of reactants is higher than those of all the stationary points on the potential energy surface,i.e.,it is a exothermic reaction,which shows that the CF2ClBr+O(1D) reaction may easily take place.Among the reaction pathways,the one producing the product of CF2O(ClBr) with small activation energy is the most possible reaction pathway.Moreover,the process produced very stable substances:CF2O、1M2trans,1M2cis,which is in good agreement with the results in literatures.