CH2Cl2 + OH- reaction in aqueous solution: A combined quantum mechanical and molecular mechanics study

Wang D.; Valiev M.; Garrett B.C.

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CH2Cl2 + OH- reaction in aqueous solution: A combined quantum mechanical and molecular mechanics study

机译：水溶液中的CH2Cl2 + OH-反应：量子力学和分子力学的组合研究

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The CH_2Cl_2 + OH~- reaction in aqueous solution was investigated using combined quantum mechanical and molecular mechanics approach. We present analysis of the reactant, transition, and product state structures and calculate the free energy reaction profile through the CCSD(T) level of the theory for the reactive region. Our results show that the aqueous environment has a significant impact on the reaction process, raising the reaction barrier by ～17 kcal/mol and the reaction energy by ～20 kcal/mol. While solvation effects play a predominant role, we also find sizable contributions from solvent-induced polarization effects.

机译：采用量子力学和分子力学相结合的方法研究了水溶液中的CH_2Cl_2 + OH〜-反应。我们介绍了反应物，过渡态和产物状态结构的分析，并通过反应区理论的CCSD（T）水平计算了自由能反应曲线。我们的结果表明，水性环境对反应过程有重大影响，将反应势垒提高了约17 kcal / mol，将反应能提高了约20 kcal / mol。尽管溶剂化作用起主要作用，但我们也发现溶剂诱导的极化作用有可观的贡献。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第8期|共5页
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Wang D.; Valiev M.; Garrett B.C.;
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机译：水溶液中的CH2Cl2 + OH-反应：量子力学和分子力学的组合研究
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CH2Cl2 + OH- reaction in aqueous solution: A combined quantum mechanical and molecular mechanics study

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