离子液体
溶剂化
导线
离子
化学
离子键合
极化(电化学)
粘度
化学物理
氨基酸
电荷密度
计算化学
物理化学
材料科学
热力学
有机化学
物理
生物化学
复合材料
催化作用
量子力学
作者
L. del Olmo,Isabel Lage-Estebanez,Rafael López
标识
DOI:10.1021/acs.jpcb.6b06969
摘要
The molecular structure of novel ionic liquids based on cholinium amino acids (ChAA-ILs) has been analyzed. The polarization charge density for all ion pairs has been examined as a function of the hydrophobicity of the anion. The COnductor-like Screening MOdel σ-profiles and σ-potentials have been obtained and used to interpret the chemical behavior of ChAA-ILs. Some physicochemical properties such as density and viscosity have been estimated using the COnductor-like Screening MOdel for Realistic Solvation method. Furthermore, the effects of polarization on the molecular structure, physicochemical properties, and hydrophobicities have been evaluated. Finally, the results obtained have been compared with experimental data.
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