Quantum chemical investigation of the structures of ionic liquids based on 1-ethyl-3-methylimidazolium halides: IR spectra and hydrogen bonds

被引：7

作者：

Zvereva, E. E. ^{[1
]}

Katsyuba, S. A. ^{[1
]}

机构：

[1] Russian Acad Sci, Kazan Res Ctr, AE Arbuzov Organ & Phys Chem Inst, Kazan 420088, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2009年 / 58卷 / 09期

基金：

俄罗斯基础研究基金会;

关键词：

1-ethyl-3-methylimidazolium halides; quantum chemical calculations (HF/6-31G*; 6-31G+G* and B3LYP/6-31G*; 6-31+G*; 6-31G**; 6-31+G**); molecular structure; vibrational spectra; hydrogen bond; POLARIZABLE CONTINUUM MODEL; INITIO MOLECULAR-DYNAMICS; AB-INITIO; 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE; VIBRATIONAL-SPECTRA; RATIONAL DESIGN; DENSITY; SPECTROSCOPY; SALTS; RAMAN;

D O I：

10.1007/s11172-009-0246-5

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Hydrogen bonds, structures, and vibrational spectra of 1-ethyl-3-methylimidazolium halides ([emim][Hal]) were analyzed in the framework of the Hartree-Fock method (HF/6-31G*, 6-31+G*) and the density functional theory (B3LYP/6-31G*, 6-31+G*, 6-31G**, 6-31+G**). It is shown that the use of the approximation of an isolated ion pair cation-anion is incorrect for the ionic liquids studied. It is more reasonable to consider "clusters" including at least two-three cations and being more appropriate models for the study of hydrogen bonds and vibrational spectra of ionic liquids of this type.

引用

页码：1812 / 1816

页数：5

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