A theoretical Study of the mechanism of the reaction between CCl2 and O-3

The mechanism of the reaction of the singlet CCl2 with O-3 has been studied by using ab initio method at 6-31G(d) level. The geometries of the reactan ts, intermediate, transition state and products of the reaction have been o ptimized with the gradient technique. The single point energy calculations of the species have been performed by MP2/6-31G(d) method. The relative structure data of the reactants, intermediate, transition stat e and products are given. The mechanism proposed here is that the reactant molecules combine with each other first to form an energy-enriched intermed iate, followed by decomposition of the intermediate to give CCl2O and O-2. The reaction is exothermic by 516.88KJ.mol(-1) [MP2/6-31G(d)//HF/6-31G(d)]. The potential energy profile along reaction path has been obtained through IRC calculations.