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

共 53 条

[21] Room temperature ionic liquids from 20 natural amino acids [J].

Fukumoto, K ;

Yoshizawa, M ;

Ohno, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (08) :2398-2399

[22] Biodegradable ionic liquids: Part I. Concept, preliminary targets and evaluation [J].

Gathergood, N ;

Garcia, MT ;

Scammells, PJ .

GREEN CHEMISTRY, 2004, 6 (03) :166-175

[23] Toward Advanced Ionic Liquids. Polar, Enzyme-friendly Solvents for Biocatalysis [J].

Gorke, Johnathan ;

Srienc, Friedrich ;

Kazlauskas, Romas .

BIOTECHNOLOGY AND BIOPROCESS ENGINEERING, 2010, 15 (01) :40-53

[24] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu [J].

Grimme, Stefan ;

Antony, Jens ;

Ehrlich, Stephan ;

Krieg, Helge .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)

[25] Modification of Rapana thomasiana hemocyanin with choline amino acid salts significantly enhances its antiproliferative activity against MCF-7 human breast cancer cells [J].

Guncheva, Maya ;

Paunova, Krasimira ;

Ossowicz, Paula ;

Rozwadowski, Zbigniew ;

Janus, Ewa ;

Idakieva, Krassimira ;

Todinova, Svetla ;

Raynova, Yuliana ;

Uzunova, Veselina ;

Apostolova, Sonia ;

Tzoneva, Rumiana ;

Yancheva, Denitsa .

RSC ADVANCES, 2015, 5 (78) :63345-63354

[26] The design and synthesis of biodegradable pyridinium ionic liquids [J].

Harjani, Jitendra R. ;

Singer, Robert D. ;

Garcia, M. Teresa ;

Scammells, Peter J. .

GREEN CHEMISTRY, 2008, 10 (04) :436-438

[27] Biodegradable pyridinium ionic liquids: design, synthesis and evaluation [J].

Harjani, Jitendra R. ;

Singer, Robert D. ;

Garciac, M. Teresa ;

Scammells, Peter J. .

GREEN CHEMISTRY, 2009, 11 (01) :83-90

[28] A molecular dynamics study on aminoacid-based ionic liquids [J].

Herrera, Cesar ;

Garcia, Gregorio ;

Atilhan, Mert ;

Aparicio, Santiago .

JOURNAL OF MOLECULAR LIQUIDS, 2016, 213 :201-212

[29] Theoretical Study on Amino Acid-Based Ionic Pairs and Their Interaction with Carbon Nanostructures [J].

Herrera, Cesar ;

Alcalde, Rafael ;

Atilhan, Mert ;

Aparicio, Santiago .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (18) :9741-9757

[30] Evaluation of Toxicity and Biodegradability of Cholinium Amino Acids Ionic Liquids [J].

Hou, Xue-Dan ;

Liu, Qiu-Ping ;

Smith, Thomas J. ;

Li, Ning ;

Zong, Min-Hua .

PLOS ONE, 2013, 8 (03)

← 1 2 3 4 5 6 →