Understanding the Structure and Properties of Cholinium Amino Acid Based Ionic Liquids

被引：27

作者：

del Olmo, Lourdes ^{[1
]}

Lage-Estebanez, Isabel ^{[1
]}

Lopez, Rafael ^{[1
]}

Garcia de la Vega, Jose M. ^{[1
]}

机构：

[1] Univ Autonoma Madrid, Fac Ciencias, Dept Quim Fis Aplicada, E-28049 Madrid, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2016年 / 120卷 / 39期

关键词：

THERMOPHYSICAL PROPERTIES; ESSENTIAL NUTRIENT; BASIS-SETS; IMIDAZOLIUM; BIODEGRADABILITY; SOLVENTS; TOXICITY; DESIGN; COSMO; WATER;

D O I：

10.1021/acs.jpcb.6b06969

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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 sigma-profiles and sigma-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.

引用

页码：10327 / 10335

页数：9

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