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Cluster Structure of Ionic Liquids and their Solvent Properties for Reactions in Solution

Research Project

Project/Area Number 17350037
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Analytical chemistry
Research InstitutionKyushu University

Principal Investigator

ISHIGURO Shin-ichi  Kyushu University, Faculty of Sciences, Chemistry Department, Professor (80111673)

Co-Investigator(Kenkyū-buntansha) UMEBAYASHI Yasuhiro  KYUSHU UNIVERSITY, Faculty of Sciences, Chemistry Department, Associate Professor (90311836)
KANZAKI Ryo  KYUSHU UNIVERSITY, Faculty of Sciences, Chemistry Department, Assistant Professor (50363320)
Project Period (FY) 2005 – 2007
Project Status Completed (Fiscal Year 2007)
Budget Amount *help
¥15,540,000 (Direct Cost: ¥14,700,000、Indirect Cost: ¥840,000)
Fiscal Year 2007: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2006: ¥4,300,000 (Direct Cost: ¥4,300,000)
Fiscal Year 2005: ¥7,600,000 (Direct Cost: ¥7,600,000)
KeywordsIonic Liquids / Imidazolium / Pyrolidinium / Ammonium / Super acids / Liquid Structure / Proton transfer / Xray scattering / EMI^+ / TFSI^- / 分子コンフォメーション / ラマンスペクトル / 溶液X線散乱 / 溶媒の酸塩基
Research Abstract

Ionic Liquids have complicated molecular structures, and intramolecular and intermolecular interactions are overlapped over the range of 300-700 pm. In the present study, we aimed to isolate these interactions using X-ray scattering and theoretical DFT and MD simulation. Finally, we succeeded to extract not only short range cation-anion interactions, but also long range cation anion, cation-cation and anion-anion interactions in the range of < 2000 pm. Such a long-range interaction has been obtained for the first time over the world, and this method of approach can be applied for various types of ionic liquids. Indeed, this method of approach was applied for ionic liquids composed of imidazolium and pyrolidinium cations with varying length of alkyl chains, and the space distribution of anions around the cation, and detailed atom-atom interactions can be extracted.
On the other hand, ionic liquids composed of alkylammonium ions anions are called as protic ionic liquids. Protic ionic liquids involve dissociable protons, and a part of protons within cations are transferred to anions to give acid and base molecules. The extent of proton transfer is expressed in terms of K_IL= [acid] [base], and the K_IL, is a measure of the acid-base property of protic ionic liquids. We determined the K_IL, value of ethylanmmonium nitrate ionic liquid directly by potentiometry using an IS FET (ion-selective field-effect transistor) electrode, for the first time over the world The K_IL, value strongly depends on the nature of anion, the hydrogen bonding ability of which usually leads to a Jorge K_IL, (or small pK_IL).

Report

(4 results)
  • 2007 Annual Research Report   Final Research Report Summary
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • Research Products

    (31 results)

All 2008 2007 2006 2005

All Journal Article (27 results) (of which Peer Reviewed: 6 results) Presentation (4 results)

  • [Journal Article] A Tale of Two Ions : the conformational landscapes bis(trifluoromethanesulfonyl)amide and N,N-dialkylpyrrolidinium2008

    • Author(s)
      J. N. C., Lopes, K., Shimizua, A. A. H.,Padua, Y., Umebayashi, S., Fukuda, K., Fujii, S., Ishiguro
    • Journal Title

      J. Phys. Chem. B

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Liquid Structure of Room-Temperature Ionic Liquid, 1-Ethy1-3-methylimidazolium Bis-(trifluromethanesulfonyl) Imide2008

    • Author(s)
      K., Fujii, Y., Soejima, Y., Kyoshoin, S., Fukuda, R., Kanzaki, Y., Umebayashi, T., Yamaguchi, T., Takamuku, S., Ishiguro
    • Journal Title

      J. Phys. Chem. B

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Liquid structure and conformation of a low-viscosity ionic liquid, N-methyl-N-propyl-pyrrolidinium bis(fluorosulfonyl) imide studied by high-energy X-ray scattering2008

    • Author(s)
      K., Fujii, S., Shiro, S., Fukuda, T., Takamuku, Y., Umebayashi, S.,Ishiguro
    • Journal Title

      J Mol. Liquids (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquid studied by large angle X-ray scattering and molecular dynamics simulations2008

    • Author(s)
      S., Fukuda, M., Takeuchi, K., Fujii, R., Kanzaki, T., Takamuku, K., Chiba, H., Yamamoto, Y., Umebayashi, S.,Ishiguro
    • Journal Title

      J. MoL Liquids (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Anion conformation of low-viscosity room-temperature ionic liquid, 1-ethyl-3-methyllimidazolium, bis(fluoroslufonyl) imide2008

    • Author(s)
      K., Fujii, Y., Umebayashi, S., Seki, S., Ishiguro
    • Journal Title

      J. Phys. Chem. B 111

      Pages: 12829-12833

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Lithium-Ion Solvation in Room Temperature Ionic Liquids involving bis-( Trifluoromethanesulfonyl) Imide Anion studied by Raman spectroscopy and DFT calculations2007

    • Author(s)
      Y.Umebayashi
    • Journal Title

      Journal of Physical Chemistry 111

      Pages: 13028-13032

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Anion conformation of low-viscosity room-temperature ionic liquid, 1-ethyl-3-methyllimidazolium bis(fluoroslufonyl) imide2007

    • Author(s)
      K.Fujii
    • Journal Title

      Journal of Physical Chemistry 111

      Pages: 12829-12833

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Solvation Structure of Li^+ in concentrated LiPF_6-propylene carbonate solutions2007

    • Author(s)
      Y.Kameda
    • Journal Title

      Journal of Physical Chemistry 111

      Pages: 6104-6109

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Lithium-Ion Solvation in Room-Temperature Ionic Liquids involving bis-(Trifluoromethanesulfonyl) Imide Anion studied by Raman spectroscopy and DFT calculations2007

    • Author(s)
      Y., Umebayashi, T., Mitsugi, S., Fukuda, T., Fujimori, K., Fujii, R., Kanzaki, M., Takeuchi, S., Ishiguro
    • Journal Title

      J. Phys. Chem. B 111

      Pages: 13028-13032

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Solvation Structure of Li+ in concentrated LiPF6-propylene carbonate solutions2007

    • Author(s)
      Y., Kameda, Y., Umebayashi, M., Takeuchi, A., Wahab, S., Fukuda, S., Ishiguro, M., Sasaki, Y., Amo, T., Usuki
    • Journal Title

      J. Phys. Chem 111

      Pages: 6104-6109

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Vibrational spectroscopy and molecular orbital calculations of N,N-dimethylacrylamide and N,N-dimethylpropionamide2007

    • Author(s)
      M., Asada, T., Fujimori, K., Fujii, R., Kanzaki, Y., Umebayashi, S., Ishiguro
    • Journal Title

      J. MoL Liquids 136

      Pages: 138-146

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Acid-Base Property of Ethylammonium Nitrate Ionic Liquid directly obtained using Ion-Selective Field Effect Transistor Electrode2007

    • Author(s)
      R., Kanzaki, K., Uchida, S., Hara, Y., Umebayashi, S., Ishiguro, S., Nomura
    • Journal Title

      .Chem. Lett. 36

      Pages: 684-685

    • NAID

      10019936413

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Lithium-Ion Solvation in Room Temperature Ionic Liquids involving bis-(Trifluoromethanesulfonyl)Imide Anion studied by Raman spectroscopy and DFT calculations2007

    • Author(s)
      Y. Umebayashi
    • Journal Title

      Journal of Physical Chemistry 111

      Pages: 13028-13032

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Anion conformation of low-viscosity room-temperature ionic liquid,1-ethyl-3-methyllimidazoliumbis(fluoroslufonyl)imide2007

    • Author(s)
      K. Fujii
    • Journal Title

      Journal of Physical Chemistry 111

      Pages: 12829-12833

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solvation Structure of Li^+ in concentrated LiPF_6-propylene carbonate solutions2007

    • Author(s)
      Y. Kameda
    • Journal Title

      Journal of Physical Chemistry 111

      Pages: 6104-6109

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Binuclear μ-Perchlorato Complexes of Alkaline Earth Metal Ions Studied by Electrospray Ionization Mass Soectroscopy and DFT Calculations2007

    • Author(s)
      R.Kanzaki
    • Journal Title

      Chem. Lett. 35

      Pages: 1118-1119

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Conformational structure of room temperature ionic liquid N-buty-N-methyl-pyrrolidinium bis(trifluoromethanesulfonyl) inide -Raman spectroscopic study and DFT calculations-2007

    • Author(s)
      K.Fujimori
    • Journal Title

      J. Mol. Liquids 131-132

      Pages: 216-224

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Conformational equilibrium of bis(trifuloromethanesulfonyl) imide anion of a room- temperature ionic liquid-Raman spectroscopic study and DFT calculations-2006

    • Author(s)
      K.Fujii
    • Journal Title

      J. Phys. Chem. B. letter 110

      Pages: 8179-8183

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Solvent Conformation and Ion Solvation -form Molecular to Ionic Liquids2006

    • Author(s)
      S.Ishiguro
    • Journal Title

      Pure & Appl. Chem. 78

      Pages: 1595-1609

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Cobait(II) Chloro Complexation in N-Methylformamide - N, N-Dimethylformamide mixtures Studied by Titration Calorimetry and Spectrophotometry2006

    • Author(s)
      K.Fujii
    • Journal Title

      J. Chem. Themodynamics and Thermal Analysis 85

      Pages: 567-573

    • Related Report
      2006 Annual Research Report
  • [Journal Article] N, N-Dimethylacetamide complex of aluminium(III) perchlorate2006

    • Author(s)
      H.Suzuki
    • Journal Title

      Acta Cryst. Section E62 E62

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Liquid structure and preferential solvation of metal ions in solvent mixtures of N,N-dimethylformamide and N-methylformamide2006

    • Author(s)
      K.Fujii
    • Journal Title

      J.Phys.Chem 110

      Pages: 1798-1804

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Evidence of conformational equilibrium of 1-ethyl-3-methyl imidazolium in its ionic liquid salts -Raman spectroscopic study and quantum chemical calculations-2005

    • Author(s)
      Y.Umebayashi
    • Journal Title

      J.Phys.Chem 109

      Pages: 8976-8982

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Solvation Structure and Complexation of the Manganese(II) Ion in N,N-Dimethylpropionamide and N,N,N',N'-Tetramethylurea Studied by means of Titration Calorimetry and Raman Spectroscopy2005

    • Author(s)
      Y.Zhang
    • Journal Title

      J.Solution Chem. 34

      Pages: 1429-1443

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Conformation of solvent N,-dimethylpropionamide in the coordination sphere of the zinc(II) ion studied by Raman spectroscopy and DFT calculations2005

    • Author(s)
      Y.Umebayashi
    • Journal Title

      J.Phys.Chem. 109

      Pages: 4862-4868

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Kinetic solvation steric effect at the transition state of reaction between trichlorocobaltate(II) and chloride ions in N,N-dimethylformamide and dimethyl sulfoxide2005

    • Author(s)
      Y.Umebayashi
    • Journal Title

      J.Mol.Liquids 119

      Pages: 177-182

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Calorimetric study on complexation of copper(II) ion with some amide solvents in acetonitrile2005

    • Author(s)
      K.Fujii
    • Journal Title

      Thermochimica Acta 431/1-2

      Pages: 29-32

    • Related Report
      2005 Annual Research Report
  • [Presentation] Solvation number and conformation of N,N-dimethylacrylamide and N,N-dimethylpropionamide in the coordination sphere of the cobalt(II) ion in solution studied by FT-IR and FT-IRaman spectroscopy2007

    • Author(s)
      S.Ishiguro
    • Organizer
      29th International Conference on Solution Chemistry
    • Place of Presentation
      Murdoch Univ. (Perth, Austria)
    • Year and Date
      2007-07-17
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Solvation number and conformation of N,N-dimethylacrylamide and N,N-dimethylpropionamide in the coordination sphere of the cobalt(II)ion in solution studied by FT-IR and FT-Raman spectroscopy2007

    • Author(s)
      S. Ishiguro
    • Organizer
      29th International Conference on Solution Chemistry
    • Place of Presentation
      Murdoch Univ.(Perth,Austria)
    • Year and Date
      2007-07-17
    • Related Report
      2007 Annual Research Report
  • [Presentation] Solvent Conformation and Ion Solvation-form Molecular to Ionic Liquid(Invited)2005

    • Author(s)
      S., Ishiguro
    • Organizer
      29th Inter.Conf. on Solution Chemistry
    • Place of Presentation
      Portoroz(Slovenia)
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] An approach to solvation of reaction intermediates by combining kinetic and thermodynamic solvent effects on the metal-ion complexation(Invited)2005

    • Author(s)
      S., Ishiguro, Y., Umebayashi, T., Ogura, N., Sigeta, R., Kanzaki, Y., Murakami
    • Organizer
      PACIFICHEM 2005
    • Place of Presentation
      Hawaii, USA
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary

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Published: 2005-04-01   Modified: 2016-04-21  

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