Structure of SnCl2-1-ethyl-3-methylimidazolium Chloride Ambient-Temperature Molten Salt using Density Functional Theory Calculation and Raman Spectroscopy

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  • MATSUZAWA Hidenori
    Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology
  • NAKAI Ryo
    Department of Industrial and Engineering Chemistry, Faculty of Science and Technology, Tokyo University of Science
  • UI Koichi
    Department of Industrial and Engineering Chemistry, Faculty of Science and Technology, Tokyo University of Science
  • KOURA Nobuyuki
    Department of Industrial and Engineering Chemistry, Faculty of Science and Technology, Tokyo University of Science
  • LING Guoping
    Department of Material Science & Engineering, Zhejiang University

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タイトル別名
  • Structure of SnCl<sub>2</sub>-1-ethyl-3-methylimidazolium Chloride Ambient-Temperature Molten Salt using Density Functional Theory Calculation and Raman Spectroscopy

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<p>The structure of the ionic species in an SnCl2-1-ethyl-3-methylimidazolium chloride (EMIC) melt was examined using density functional theory (DFT) calculation and Raman spectroscopy. The Raman spectra of three different of SnCl2-EMIC melts, 33/67 (33 mol% SnCl2-67 mol% EMIC), 50/50, and 67/33 melts, were measured. The most stable structure of each SnCl2, SnCl3−, Sn2Cl4, Sn2Cl5−, EMI+, SnCl3− - EMI+ complex, or Sn2Cl5− - EMI+ complex was obtained using the B3LYP method with the LanL2DZ basis set. SnCl3− was found to be contained in all of the examined SnCl2-EMIC melts based on the assignment of the Raman spectra. Sn2Cl5− was contained in the acidic melts (SnCl2 > 50 mol%). The SnCl3− - EMI+ and Sn2Cl5− - EMI+ complexes as a microscopic structure in the SnCl2-EMIC melt were evaluated by a comparison between the harmonic frequencies and Raman spectra. In the SnCl3− - EMI+ complex, the SnCl3− was located on one side of EMI+ with a strong Coulombic force. Two possible structures of the Sn2Cl5− - EMI+ complex were obtained by a comparison between the calculated and experimental Raman spectra. Sn2Cl5− was also located on the same side of EMI+ as the SnCl3− - EMI+ complex.</p>

収録刊行物

  • Electrochemistry

    Electrochemistry 73 (8), 715-723, 2005-08-05

    公益社団法人　電気化学会

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