Theoretical Studies on the Reaction Mechanism of Hydroxyl Radical with 1,1,1-Trichloroethane  

作　　者：胡晓萍 王丙星 高颖 杨兵 

机构地区：[1]College of Chemistry and Chemical Engineering, Harbin Normal University [2]State Key Laboratory of Supramolecular Structure and Materials, Jilin University

出　　处：《Chinese Journal of Structural Chemistry》2011年第8期1199-1206,共8页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (No. 20573029);the Natural Science Foundation of Heilongjiang Province (No. B200905)

摘　　要：Ab initio and density functional theory calculations have been carried out to investigate the reaction of hydroxyl radical （OH） and 1,1,1-trichloroethane （CH3CCl3）. The potential energy surface has been given according to the relative energies calculated at the MP2/cc-pVTZ level after the spin projection （PMP2）. Five reaction channels were identified and the intramolecular hydrogen bonding was observed in some transition state structures. The barrier heights and reaction enthalpies calculated for all possible channels show that the hydrogen abstraction channel is predominant kinetically and thermodynamically. The contribution from other channels was predicted to be minor.Ab initio and density functional theory calculations have been carried out to investigate the reaction of hydroxyl radical （OH） and 1,1,1-trichloroethane （CH3CCl3）. The potential energy surface has been given according to the relative energies calculated at the MP2/cc-pVTZ level after the spin projection （PMP2）. Five reaction channels were identified and the intramolecular hydrogen bonding was observed in some transition state structures. The barrier heights and reaction enthalpies calculated for all possible channels show that the hydrogen abstraction channel is predominant kinetically and thermodynamically. The contribution from other channels was predicted to be minor.

关 键 词：hydroxyl radical 1 1 1-trichloroethane hydrogen abstraction intramolecular bonding transition state PMP2 

分 类 号：O621.25[理学—有机化学]