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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl- + CH3I Reaction in Water
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Multilevel Quantum Mechanics Theories and Molecular Mechanics Calculations of the Cl- + CH3I Reaction in Water

机译：多级量子力学理论和分子力学计算水中Cl- + CH3I反应的计算

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摘要

The Cl- + CH3I -> CH3Cl + I- reaction in water was studied using combined multilevel quantum mechanism theories and molecular mechanics with an explicit water solvent model. The study shows a significant influence of aqueous solution on the structures of the stationary points along the reaction pathway. A detailed, atomic-level evolution of the reaction mechanism shows a concerted one-bond-broken and one-bond-formed mechanism, as well as a synchronized charge-transfer process. The potentials of mean force calculated with the CCSD(T) and DFT treatments of the solute produce a free activation barrier at 24.5 and 19.0 kcal/mol, respectively, which agrees with the experimental one at 22.0 kcal/mol. The solvent effects have also been quantitatively analyzed: in total, the solvent effects raise the activation energy by 20.2 kcal/mol, which shows a significant impact on this reaction in water.
机译：使用具有明确水溶剂模型的组合多级量子机制理论和分子力学研究水中的Cl-+ CH3i - > CH3Cl + I-反应。 该研究表明水溶液对沿反应途径的固定点结构的显着影响。 反应机理的详细的原子水平演化显示了齐全的单键破碎和一种结合形成的机制，以及同步电荷转移过程。 用CCSD（T）和溶质的DFT处理计算的平均力的电位分别在24.5和19.0kcal / mol下产生自由活化屏障，其同意在22.0kcal / mol处的实验性。 溶剂效应也定量分析：总共，溶剂效应将活化能量提升20.2千卡/摩尔，这对水中的这种反应显示出显着的影响。

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