溶剂化
化学
质子
热力学
计算化学
溶剂化电子
基准集
从头算
标准生成焓
质子亲和力
工作(物理)
物理化学
密度泛函理论
分子
有机化学
离子
量子力学
物理
水溶液
放射分析
质子化
作者
Zoran Marković,Jelena Tošović,Dejan Milenković,Svetlana Marković
标识
DOI:10.1016/j.comptc.2015.09.007
摘要
In scientific literature there are only several values for solvation enthalpies and free energies of the proton and electron, the quantities from which the enthalpies and free energies of the solvated proton and electron can be issued. The latter quantities are of significance in thermodynamic modeling of antioxidative properties in the media where the reactions really occur. This work fills this gap in scientific literature. Namely, a systematic investigation of the solvation enthalpies and free energies of the proton and electron in twenty commonly used solvents of different polarities was performed. For this purpose eleven ab initio and DFT methods were used in combination with the 6-311++G(d,p) basis set and SMD solvation model. Due to very good overall performance, B3LYP was selected for further computations with larger basis sets. The thermodynamic values obtained at the B3LYP/Aug-cc-pVTZ level of theory are in very good agreement with the existing several values for solvation enthalpies of the proton and electron, and they are recommended for application in the examinations of antioxidative activity in different solvents.
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