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;
D O I：
暂无
中图分类号：
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.
引用
收藏
页码：1812 / 1816
页数：4
相关论文
共 50 条
  • [31] Impact of Size and Electronegativity of Halide Anions on Hydrogen Bonds and Properties of 1-Ethyl-3-methylimidazolium-Based Ionic Liquids
    Sanchora, Paridhi
    Pandey, Deepak K.
    Rana, Debkumar
    Materny, Arnulf
    Singh, Dheeraj K.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (23): : 4948 - 4963
  • [32] 1-ethyl-3-methylimidazolium based ionic liquids containing cyano groups: Synthesis, characterization, and crystal structure
    Yoshida, Y
    Muroi, K
    Otsuka, A
    Saito, G
    Takahashi, M
    Yoko, T
    INORGANIC CHEMISTRY, 2004, 43 (04) : 1458 - 1462
  • [33] Separation of azeotropic mixtures using high ionicity ionic liquids based on 1-ethyl-3-methylimidazolium thiocyanate
    Bastos, Pedro D. A.
    Oliveira, Filipe S.
    Rebelo, Luis P. N.
    Pereiro, Ana B.
    Marrucho, Isabel M.
    FLUID PHASE EQUILIBRIA, 2015, 389 : 48 - 54
  • [34] Electrical Double Layer Capacitors Based on Two 1-Ethyl-3-Methylimidazolium Ionic Liquids with Different Anions
    Kurig, H.
    Vestli, M.
    Jaenes, A.
    Lust, E.
    ELECTROCHEMICAL AND SOLID STATE LETTERS, 2011, 14 (08) : A120 - A122
  • [35] 1-Ethyl-3-methylimidazolium tartrate chiral ionic liquids: preparation, characterization and opportunities thereof
    Castellan, Tessa
    Cuyamendous, Claire
    Fitremann, Juliette
    Galano, Jean-Marie
    Oger, Camille
    Durand, Thierry
    Guillen, Frederic
    Genisson, Yves
    NEW JOURNAL OF CHEMISTRY, 2018, 42 (23) : 18739 - 18748
  • [36] Desulfurization of fuels by liquid-liquid extraction with 1-ethyl-3-methylimidazolium ionic liquids
    Rodriguez-Cabo, Borja
    Arce, Alberto
    Soto, Ana
    FLUID PHASE EQUILIBRIA, 2013, 356 : 126 - 135
  • [37] Ionic liquids and potassium permanganate: Characterization and initial study of 1-ethyl-3-methylimidazolium ethylsulfate
    Beaudoin, Sarah J.
    Harris, Clifford E.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [38] 1-Ethyl-3-methylimidazolium halogenoaluminate ionic liquids as reaction media for the acylative cleavage of ethers
    Green, L
    Hemeon, I
    Singer, RD
    TETRAHEDRON LETTERS, 2000, 41 (09) : 1343 - 1346
  • [39] pH Control of Ionic Liquids with Carbon Dioxide and Water: 1-Ethyl-3-methylimidazolium Acetate
    Ober, Courtney A.
    Gupta, Ram B.
    INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2012, 51 (06) : 2524 - 2530
  • [40] Density and Viscosity of Binary Mixtures of 1-Ethyl-3-methylimidazolium Heptachlorodialuminate and Tetrachloroaluminate Ionic Liquids
    Zheng, Yong
    Zheng, Yongjun
    Wang, Qian
    Wang, Zhen
    Tian, Dayong
    JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2017, 62 (11): : 4006 - 4014
12345