Quantum chemical study of the reaction of trichloroethylene with O(3P) |
| |
Authors: | Boulanouar Messaoudi |
| |
Affiliation: | Laboratoire de Thermodynamique Appliquée et Modélisation Moléculaire, Département de Chimie, Faculté des Sciences, Université Abou Bekr Belkaid, Tlemcen, Algeria |
| |
Abstract: | The adiabatic mechanism of the reaction of trichloroethylene with O(3P), exploring the various O-atom addition and H-atom abstraction channels, is theoretically studied at the MP2/6-311++G(2d, 2p), MP2/aug-cc-pVTZ, CCSD/6-31G(d), G3, and CBS-QB3 levels of theory. From a kinetic point of view, the addition to the less substituted carbon atom of the double bond is more favorable than the addition to the more substituted carbon. Such O-atom addition reactions are favored over the one possible hydrogen-abstraction reaction. Calculations of the present study showed that five products are obtained: HCCl + C(O)Cl2 (P1), Cl + ClC(O)CHCl (P2), H + ClC(O)CCl2 (P3), Cl + HC(O)CCl2 (P4), and CH(O)Cl + CCl2 (P5). The products P2 and P4 are found to be the most favored ones. The kinetic calculations of rate constant in the range of 285–395 K are performed at the CBS-QB3 level of theory and are in conformity with the experimental outcomes. |
| |
Keywords: | CBS-QB3 kinetics multicomponent reaction potential energy surface quantum chemical calculations |
|
|