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

被引：0
|
作者：
E. E. Zvereva
S. A. Katsyuba
机构：
[1] Kazan Research Center of the Russian Academy of Sciences,A. E. Arbuzov Institute of Organic and Physical Chemistry
来源：
Russian Chemical Bulletin | 2009年 / 58卷
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;
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学科分类号：
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.
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页码：1812 / 1816
页数：4
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