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: College of Chemistry and Chemical Engineering, Harbin Normal University,State Key Laboratory of Supr
• 出 处: 结构化学
• 发表日期: 2011年08期
• 关键词: intramolecular projection bonding hydroxyl reactant imaginary predominant ozone

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.