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Spectroscopic study on hydrogen-bonding and charge resonance interactions in aromatic cluser ions

Research Project

Project/Area Number 11440177
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKYUSHU UNIVERSITY

Principal Investigator

SEIYA Hiroshi  Faculty of Sci., Kyushu University, Prof., 大学院・理学学研究院, 教授 (90154658)

Co-Investigator(Kenkyū-buntansha) KAZUHIKO Ohashi  Faculty of Sci., Kyushu University, Asso. Prof., 大学院・理学学研究院, 助教授 (80213825)
Project Period (FY) 1999 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥12,800,000 (Direct Cost: ¥12,800,000)
Fiscal Year 2001: ¥1,400,000 (Direct Cost: ¥1,400,000)
Fiscal Year 2000: ¥1,400,000 (Direct Cost: ¥1,400,000)
Fiscal Year 1999: ¥10,000,000 (Direct Cost: ¥10,000,000)
Keywordscluster ion / hydrogen bond / ZEKE / charge resonance / proton tunneling / ab initio / multidimensional potential / intermolecular interaction / クラスター / 超音速ジェット / イオン / 分子間水素結合 / プロトン移動 / 分子軌道計算 / 芳香族分子 / アニリン / 分子イオン / 電子スペクトル / 赤外スペクトル / レーザー / 多光子イオン化
Research Abstract

The purpose of this project is to investigate hydrogen bonding interaction in clusters involving an aromatic molecule as a chromophor. We have constructed an apparatus for pulsed field ionization (PFI)-ZEKE photoelectron spectroscopy. The structure and hydrogen bonding interaction in neutral clusters have been compared with those in cluster cations where the hydrogen bonding interaction competes with the charge resonance interaction. We have observed the electronic spectra of 5-hydroxytropolone-CO_2/H_2O and 9-hydroxyphenalenone-CO_2/H_2O clusters, and clarified the effects of intermolecular interaction on proton tunneling combined with multidimensional potential calculations. Three structural isomers have been clearly identified in 4-aminobenzonitrile-H_2O. The PFI-ZEKE spectrum of one isomer, where the oxygen atom of water is hydrogen-bonded to the amino proton, has been successfully observed. We have investigated stable structures and intermolecular interaction in the aniline dimer cation, benzene-aniline hetero-dimer cation, and benzene-benzylalcohol hetero-dimer cation. In the aniline dimer ion and benzene-aniline ion, the hydrogen-bonding interaction is predominant and no charge resonance interaction occurs, whereas the charge resonance interaction has been observed in the benzene-benzylalcohol dimer ion. The intermolecular interaction in the clusters ions has been correlated to the stable structures obtained by ab initio and density functional theory calculations. We have shown that the hydrogen bonding interaction is very sensitive to charge densities on the constitute atoms of the chromophor.

Report

(4 results)
  • 2001 Annual Research Report   Final Research Report Summary
  • 2000 Annual Research Report
  • 1999 Annual Research Report
  • Research Products

    (38 results)

All Other

All Publications (38 results)

  • [Publications] K.Ohashi et al.: "Vibrational and electronic spectra of (benzene-benzyl alcohol)^+. Predomi-nance of charge resonance interaction over hydrogen-bonding interaction"Chem. Phys. Lett.. 321. 406-410 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Sakota et al.: "Absence of dual fluorescence in jet-cooled benzonitrile and p-tolunitrile"Chem. Phys. Lett.. 322. 407-411 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Sakota et al.: "IVR and dissociation in the S_1 state of jet-cooled benzonitrile-H_2O"Chem. Lett.. 2000. 618-619 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Ohashi et al.: "Electronic and vibrational spectra of aniline-benzene hetero-dimer and aniline homo-dimer ions"Chem. Phys. Lett.. 323. 43-48 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Sakota et al.: "Electronic and infrared spectra of jet-cooled 4-aminobenzonitrile-H_2O. Change of NH_2 from protonacceptor to proton donor by CN substitution"Chem. Phys. Lett.. 341. 70-76 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Iwahashi et al.: "Hole-burning spectra of tropolone-(CO_2)_n (n=1,2) van der Waals complexes and density functional study"Chem. Phys.. 270. 333-343 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] N.Yamamoto et al.: "Hole-burning spectroscopy and ab initio calculations for the aniline dimer"Chem. Phys. Lett.. 342. 417-424 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] N.Yamamoto et al.: "Density functional studies on aniline dimer cations"Chem. Phys. Lett.. 345. 532-538 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Mori et al.: "Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H_2O)_1 studied by electronic and IR-dip spectroscopy and density functional theory calculations"Chem. Phys.. 277. 105-115 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Mori et al.: "LIF and IR dip spectra of jet-cooled p-aminophenol-(M=CO, N_2): Hydrogen-bonded or an der Waals bonded structure?"J. Phys. Chem. A. (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Sakota et al.: "IR-dip and IR-UV hole-burning spectra of jet-cooled 4-aminobenzonitrile-(H_2O)_1.(H_2O)_1. Observation of π-type and σ-type hydrogen-bonded conformers in t the CN site"Chem. Phys. (Special Issue). (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Ohashi et al.: "Intermoleularinteractions in aniline/benzene hetero-trimer and aniline homo-trimer ions"Chem. Phys. Lett.. (in press).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Ohashi, H. Izutsu, Y. Inokuchi, K. Hino, N. Nishi, H. Sekiya: "Vibrational and electronic spectra of (benzene-benzyl alcohol)^+ Predominance of charge resonance interaction over hydrogen-bonding interaction"Chem. Phys. Lett.. 321. 406-410 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Sakota, K. Nishi, K. Ohashi, H. Sekiya: "Absence of dual fluorescence in jet-cooled benzonitrile and p-tolunitrile"Chem. Phys. Lett.. 322. 407-411 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Sakota, K. Nishi, K. Ohashi, H. Sekiya: "IVR and dissociation in the S1 state of jet-cooled benzonitrile-H_2O"Chem. Lett.. 618-619 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Ohashi, Y. Inokuchi, H. Izutsu, K. Hino, N. Yamamoto, N. Nishi, H. Sekiya: "Electronic and vibrational spectra of aniline-benzene hetero-dimer and aniline homo-dimer ions"Chem. Phys. Lett.. 323. 43-48 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Sakota, N. Yamamoto, K. Ohashi, H. Sekiya, M. Saeki, S. Ishiuchi, M. Sakai, M. Fujii: "Electronic and infrared spectra of jet-cooled 4-aminobenzonitrile-H_2O. Change of NH_2 from proton acceptor to proton donor by CN substitution"Chem. Phys. Lett.. 341. 70-76 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Iwahashi, N. Yamamoto, T. Fukuchi, J. Furusawa, H. Sekiya: "Hole-burning spectra of tropolone-(CO_2)_n (n=1, 2) van der Waals complexes and density functional study"Chem. Phys.. 270. 333-343 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] N. Yamamoto, K. Hino, K. Mogi, K. Ohashi, Y. Sakai, H. Sekiya: "Hole-burning spectroscopy and ab initio calculations for the aniline dimer"Chem. Phys. Lett.. 342. 417-424 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] N. Yamamoto, K. Ohashi, K. Hino, H. Izutsu, K. Mogi, Y. Sakai, H. Sekiya: "Density functional studies on aniline dimer cations"Chem. Phys. Lett.. 345. 532-538 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Mori, H. Kugisaki, Y. Inokuchi, N. Nishi, E. Miyoshi, K. Sakota, K. Ohashi, H. Sekiya: "Structure and intermolecular hidrogen bond of jet-cooled p-aminophenol-(H_2O)_1 studied by electronic and IR-dip spectroscopy and density functional theory calculations"Chem. Phys.. 277. 105-115 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Mori, H. Kugisaki, Y. Inokuchi, N. Nishi, E. Miyoshi, K. Sakota, K. Ohashi, H. Sekiya: "LIF and IR dip spectra of jet-cooled p-aminophenol-(M=CO, N_2) : Hydrogen-bonded or van der Waals bonded structure?"J. Phys. Chem. A. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Sakota, N. Yamamoto, K. Ohashi, M. Saeki, S. Ishiuchi, M. Sakai, M. Fujii, H. Sekiya: "IR-dip and IR-UV hole-burning spectra of jet-cooled 4-aminobenzonitrile-(H_2O)_1. Observation of π-type and σ-type hydrogen-bonded conformers in the CN site"Chem. Phys.. (Special Issue), (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Ohashi, Y. Inokuchi, N. Nishi, H. Sekiya: "Intermolecular interactions in aniline/benzene hetero-trimer and aniline homo-trimer ions"Chem. Phys. Lett.. (in press).

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Norifumi Yamamoto et al.: "Density functional studies on aniline dimer cations"Chemical Physics Letters. 345. 532-538 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Norifumi Yamamoto et al.: "Hole-burning spectroscopy and ab intio calculations for the aniline dimer"Chemical Physics Letters. 342. 417-424 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Kenji Sakota et al.: "Electronic and infrared spectra of jet-cooled 4-arninobenzonitrile-H_2O. Change of NH2 from proton acceptor to proton donor by CN substitution"Chemical Physics Letters. 341. 70-76 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Kunihiko Iwahashi et al.: "Hole-burning spectra of tropolone-(CO_2)_n(n=1,2)van der Waals complexes and density functional study"Chemical Physics. 270. 333-343 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Yukio Nishimura et al.: "Theoretical study on 5-phenyltropolone in the S_0 and S_1 states"The Journal of Physical Chemistry. 105. 7273-7280 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Hirotoshi Mori et al.: "Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol-(H2O)1 studied by electronic and IR-dip spectroscopy and density functional theory calculations"Chemical Physics. 277. (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] 迫田憲治: "IVR and dissociation in the S1 state of jet-cooled benzonitrile-H2O"Chemistry Letters. 6. 618-619 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 大橋和彦: "Electronic and vibrational spectra of aniline-benzene hetero-dimer and aniline homo-dimer ions"Chemical Physics Letters. 323・1-2. 43-48 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 迫田憲治: "Absence of dual fluorescence in jet-cooled benzonitrile and p-tolunitrile"Chemical Physics Letters. 322・5. 407-411 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 大橋和彦: "Vibrational and electronic spectra of (benzene-benzyl alcohol)(+)-Predominance of charge resonance interaction over hydrogen-bonding inferaction."Chemical Physics Letters. 321・5-6. 406-410 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 西香織: "Coupling between the internal rotation of the methyl group and proton/deuteron transfer in jet-cooled 5-methyl-9-hydroxyphenalenone (OH) and 5-methyl-9-hydroxyphenalenone (OD) : Tunneling rate dependence of coupling potential"Journal of Chemical Physics. 112・11. 5002-5011 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 西 香織 他4名: "Coupling between the internal rotation of the methyl group and proton/deuteron transfer in jet-cooled 5-methyl-9-hydroxyphenalenone(OH) and 5-methyl-9-hydroxyphenalenone(OD).Tunneling rate dependence of coupling potential"Joumal of Chemical Physics. 111・9. 3961-3969 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] 西 香織 他4名: "Electorpnic state dependent coupling between the internal rotation of mathyl group and deuteron tunneling in jet-cooled 5-methyl-9-hydroxyphenalenone(OD)."Joumal of Chemical Physics. (in press). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] 大橋 和彦 他4名: "Vibrational and electoronic spectra of (benzne-benzyl alcohol)+Alternative of hydorogen bonding or charge resonance interaction"Chemical Physics Letters. (in press). (2000)

    • Related Report
      1999 Annual Research Report

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Published: 1999-04-01   Modified: 2016-04-21  

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