Quantum Mechanical Continuum Solvation Models for Ionic Liquids
Quantum Mechanical Continuum Solvation Models for Ionic Liquids
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DOI：
10.1021/jp304365v
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发表时间：
2012-08-02
影响因子：
3.3
通讯作者：
Truhlar, Donald G.
中科院分区：
文献类型：
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作者：
Bernales, Varinia S.;Marenich, Aleksandr V.;Truhlar, Donald G.
量子力学 SMD 连续介质通用溶剂化模型可用于在指定各种宏观溶剂参数后预测任何溶剂中任何溶质的溶剂化自由能。对于容易获得这些描述符的三种离子液体，SMD 溶剂化模型对于 93 个中性溶质的溶剂化自由能表现出 0.48 kcal/mol 的平均无符号误差，对于 148 个水到 IL 的转移自由能表现出 1.10 kcal/mol 的平均无符号误差。由于对于给定的离子液体而言，必要的溶剂参数并不总是可用，因此我们确定了一组离子液体的平均值，并对其进行了测量，以便定义通用离子液体溶剂化模型 SMD-GIL。考虑到 11 种不同的离子液体，SMD-GIL 溶剂化模型对于 344 种中性溶质的溶剂化自由能表现出 0.43 kcal/mol 的平均无符号误差，对于 431 种水到 IL 的转移自由能表现出 0.61 kcal/mol 的平均无符号误差。由于这些误差的大小与将连续溶剂化模型应用于普通液体时通常观察到的误差相似，因此我们得出结论，SMD 通用溶剂化模型可以应用于离子液体以及普通液体。
The quantum mechanical SMD continuum universal solvation model can be applied to predict the free energy of solvation of any solute in any solvent following specification of various macroscopic solvent parameters. For three ionic liquids where these descriptors are readily available, the SMD solvation model exhibits a mean unsigned error of 0.48 kcal/mol for 93 solvation free energies of neutral solutes and a mean unsigned error of 1.10 kcal/mol for 148 water-to-IL transfer free energies. Because the necessary solvent parameters are not always available for a given ionic liquid, we determine average values for a set of ionic liquids over which measurements have been made in order to define a generic ionic liquid solvation model, SMD-GIL. Considering 11 different ionic liquids, the SMD-GIL solvation model exhibits a mean unsigned error of 0.43 kcal/mol for 344 solvation free energies of neutral solutes and a mean unsigned error of 0.61 kcal/mol for 431 water-to-IL transfer free energies. As these errors are similar in magnitude to those typically observed when applying continuum solvation models to ordinary liquids, we conclude that the SMD universal solvation model may be applied to ionic liquids as well as ordinary liquids.