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
  • [1] Quantum chemical investigation of the structures of ionic liquids based on 1-ethyl-3-methylimidazolium halides: IR spectra and hydrogen bonds
    Zvereva, E. E.
    Katsyuba, S. A.
    RUSSIAN CHEMICAL BULLETIN, 2009, 58 (09) : 1812 - 1816
  • [2] Highly conducting ionic liquids based on 1-ethyl-3-methylimidazolium cation
    Yoshida, Y
    Fujii, J
    Muroi, K
    Otsuka, A
    Saito, G
    Takahashi, M
    Yoko, T
    SYNTHETIC METALS, 2005, 153 (1-3) : 421 - 424
  • [3] AIR AND WATER STABLE 1-ETHYL-3-METHYLIMIDAZOLIUM BASED IONIC LIQUIDS
    WILKES, JS
    ZAWOROTKO, MJ
    JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1992, (13) : 965 - 967
  • [4] Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids
    Skarmoutsos, Ioannis
    Dellis, Dimitris
    Matthews, Richard P.
    Welton, Tom
    Hunt, Patricia A.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 116 (16): : 4921 - 4933
  • [5] Microscopic structures of ionic liquids 1-ethyl-3-methylimidazolium tetrafluoroborate in water probed by the relative chemical shift
    YingJie Xu
    Yan Gao
    LiQun Zhang
    Jia Yao
    CongMin Wang
    HaoRan Li
    Science China Chemistry, 2010, 53 : 1561 - 1565
  • [6] Microscopic structures of ionic liquids 1-ethyl-3-methylimidazolium tetrafluoroborate in water probed by the relative chemical shift
    XU YingJie1
    Science China(Chemistry), 2010, 53 (07) : 1561 - 1565
  • [7] Microscopic structures of ionic liquids 1-ethyl-3-methylimidazolium tetrafluoroborate in water probed by the relative chemical shift
    Xu YingJie
    Gao Yan
    Zhang LiQun
    Yao Jia
    Wang CongMin
    Li HaoRan
    SCIENCE CHINA-CHEMISTRY, 2010, 53 (07) : 1561 - 1565
  • [8] Ion Mobility of 1-Ethyl-3-methylimidazolium Tetrafluoroborate and 1-Ethyl-3-methylimidazolium Bis(trifluorosulfonyl)amide Ionic Liquids
    Umecky, Tatsuya
    Saito, Yuria
    Matsumoto, Hajime
    PHYSICAL AND ANALYTICAL ELECTROCHEMISTRY IN IONIC LIQUIDS, 2010, 25 (39): : 23 - 29
  • [9] Electronic Effects in the Structure of 1-Ethyl-3-Methylimidazolium Ionic Liquids
    Shengqun Li Wei
    Shuang Wang
    Russian Journal of Physical Chemistry A, 2021, 95 : 736 - 740
  • [10] Experimental vibratnional study of imidazolium-based ionic liquids: Raman and infrared spectra of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and 1-ethyl-3-methylimidazolium ethylsulfate
    Kiefer, Johannes
    Fries, Juergen
    Leipertz, Alfred
    APPLIED SPECTROSCOPY, 2007, 61 (12) : 1306 - 1311
12345