298.15 K下K +、Rb +和Cs +在甲醇(MeOH)-二甲基甲酰胺(DMFA)混合溶剂中的微观自由能

E. Gomaa
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引用次数: 1

摘要

计算了部分离子从甲醇到混合甲醇(MeOH)-二甲基甲酰胺(DMFA)溶剂的微观荷电(∆Gt荷电)、离子偶极子(∆Gt离子偶极子)和离子诱导偶极子(∆Gt离子诱导偶极子)转移自由能。这些离子是钾、铷和铯。将这些理论自由能与实验值进行了比较,并讨论了溶剂化过量自由能的差异。观察到,所有离子的过量自由能均为正,且顺序为:∆GT(过量)K + >∆GT(过量)Rb + >∆GT(过量)Cs +。通过增加DMFA在混合溶剂中的百分比,表明更多的溶剂化行为,因为这些离子在DMFA丰富的范围内更具吸引力
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The Microscopic Free Energies of Solvation for K + , Rb + and Cs + in Mixed Methanol (MeOH)-Dimethylformamide (DMFA) Solvents at 298.15 K
The microscopic charging (∆ Gt charging), ion-dipole (∆ Gt ion-dipole) and ion-induced dipole (∆ Gt ion- induced dipole) free energies of transfer for some ions from methanol to mixed methanol (MeOH)-dimethylformamide (DMFA) solvents were calculated. These ions are potassium, rubidium and cesium. These theoretical free energies were compared with that of experimental values and the difference excess free energies of solvation were discussed. I t was ob- served that the excess free energies for all ions are positive and follow the following order: ∆ GT (excess) K + > ∆ GT (excess) Rb + > ∆ GT (excess) Cs + . Indicating more solvation behaviour by increasing the percentage of DMFA in the mixed solvents due to more attraction of these ions in the range rich in DMFA
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