Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy.,ChemPhysChem

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Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-03-10 , DOI: 10.1002/cphc.202000039
Xin Xin ₁ , Xiao Niu ₁ , Wanqi Liu ₁ , Dunyou Wang ₁

Affiliation

We present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies. Based on calculated free energies of solvation and reaction profiles in gas phase, we set up a unified scheme to predict reaction profiles in solution. The predicted solvation free energies and reaction barriers are compared with experimental results for twenty bimolecular nucleophilic substitution reactions. These comparisons show that our hybrid solvation model can predict reliable solvation free energies and reaction barriers for chemical reactions of small molecules in aqueous solution.

中文翻译：

具有第一个溶剂化壳的混合溶剂化模型，用于计算溶剂化自由能。

我们提出了具有第一个溶剂化壳的混合溶剂化模型，以计算溶剂化自由能。该混合模型将量子力学和分子力学方法与基于Born溶剂化模型的解析表达式相结合，以计算溶剂化自由能。基于溶剂化的自由能和气相反应曲线，我们建立了一个统一的方案来预测溶液中的反应曲线。将预测的溶剂化自由能和反应障碍与20个双分子亲核取代反应的实验结果进行了比较。这些比较表明，我们的混合溶剂化模型可以预测可靠的溶剂化自由能和水溶液中小分子化学反应的反应障碍。

更新日期：2020-03-10

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