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

【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.更多还原

【Abstract】 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.更多还原