Mechanisms for the elimination reaction of the addition radical formed by hydroxyl radical with trichloroethylene and perchloroethylene

The ab initio method at UHF/6-31G level is used to probe the reaction mechanism of the elimination reaction of the addition radical formed by hydroxyl radical with Trichloroethylene and Perchloroethylene. The optimized transition state (TS) is tested by vibrational analysis, and the intrinsic reaction coordinate (IRC) calculations are performed. The reaction can proceed with eliminating a hydrogen chloride molecule to form an intermediate radical whose configuration is planar. The activation energy barrier is low, it is 79. 84 kJ . mol(-1) and 62. 68 kJ . mol(-1) respectively, both the elimination reactions under normal temperature and pressure are entropy increase, exothermal and Gibbs free energy Delta G(-) < 0, that is, strongly spontaneous processes.