Charge-Scaling Effect in Ionic Liquids from the Charge-Density Analysis of N, N'-Dimethylimidazolium Methylsulfate

被引：23

作者：

Beichel, Witali ^{[1
]}

Trapp, Nils ^{[1
]}

Hauf, Christoph ^{[2
]}

Kohler, Oliver ^{[2
]}

Eickerling, Georg ^{[2
]}

Scherer, Wolfgang ^{[2
]}

Krossing, Ingo ^{[1
]}

机构：

[1] Univ Freiburg, Inst Anorgan & Analyt Chem, D-79104 Freiburg, Germany

[2] Univ Augsburg, Inst Phys, D-86135 Augsburg, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2014年 / 53卷 / 12期

基金：

美国国家科学基金会;

关键词：

charge density; charge transfer; ionic liquids; QTAIM; X-ray diffraction; RAY PHOTOELECTRON-SPECTROSCOPY; CATION-ANION INTERACTIONS; ELECTRONIC-STRUCTURE; WAVE-FUNCTIONS; FORCE-FIELD; SIMULATION; DYNAMICS; CRYSTAL; ALGORITHM; BONDS;

D O I：

10.1002/anie.201308760

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The charge scaling effect in ionic liquids was explored on the basis of experimental and theoretical charge-density analyses of [C1MIM][C1SO4] employing the quantum theory of atoms in molecules (QTAIM) approach. Integrated QTAIM charges of the experimental (calculated) charge density of the cation and anion resulted in non-integer values of +/- 0.90 (+/- 0.87)e. Efficient charge transfer along the bond paths of the hydrogen bonds between the imidazolium ring and the anion was considered as the origin of these reduced charges. In addition, a detailed QTAIM analysis of the bonding situation in the [C1SO4](-) anion revealed the presence of negative (O)sigma*(S-O) hyperconjugation.

引用

页码：3143 / 3146

页数：4

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