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Study of electronic structure of unstable molecules by infrared spectroscopy

Research Project

Project/Area Number 14540478
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionFukuoka University

Principal Investigator

NIBU Yoshinori  Fukuoka University, Faculty of Science, Research Associate, 理学部, 助手 (50198537)

Project Period (FY) 2002 – 2003
Project Status Completed (Fiscal Year 2003)
Budget Amount *help
¥3,100,000 (Direct Cost: ¥3,100,000)
Fiscal Year 2003: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 2002: ¥2,600,000 (Direct Cost: ¥2,600,000)
Keywordshydrogen bond / cluster / infrared spectrum / water / fluoropyridine / difluorophenol / molecular orbital calculation / 超音速自由噴流 / 赤外吸収 / 2,6-ジフルオロフェノール / 2-フルオロピリジン / 2,5-ジフルオロフェノール
Research Abstract

Infrared spectra of unstable molecules, radical or hydrogen-bonded cluster, which exist only in the ultra-cold gas condition such as molecule in supersonic free jet, have been tried to observe. However, no infrared spectrum of radical and cation was observed by our method. Infrared spectra for hydrogen-bonded clusters of fluorinated pyridine and phenol with water were observed for the OH and CH stretching vibrations in a supersonic free jet. Structure of the clusters was determined based on the infrared spectra and ab-initio molecular orbital calculations. For 1:2 and 1:3 clusters, bridged structure is formed with water molecules, where first water bonds to the nitrogen atom in the pyridine ring and second and third water molecules interact with hydrogen atom at the 6-th position in the ring. The overtones of bending vibration of water molecule become stronger in the infrared spectra as the number of water molecule increase in the cluster. The obtained structure of cluster is supported by the ab-initio molecular orbital calculations.
The infrared spectrum of 1:2 cluster between 2,6-difluorophenol and water was observed in the electronic excited state. The spectrum show that the hydrogen bond between oxygen atom of phenolic OH and water become weaker in the electronic excited state. The result well supports the interpretation estimated before.

Report

(3 results)
  • 2003 Annual Research Report   Final Research Report Summary
  • 2002 Annual Research Report
  • Research Products

    (12 results)

All Other

All Publications (12 results)

  • [Publications] 仁部: "Observation of Electronic Spectra of Three Isomers of 2.6-Difluoropyridine-Water Clusters"Journal of Physical Chemistry. 107. 1945-1954 (2003)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] 竹下: "Pressure-Induced Phase Transition in trans-Stilbene Crystals"Bulletin of Chemical Society of Japan. 77. 477-483 (2004)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] 仁部: "極低温気体分子のレーザー分子分光-フルオロピリジン-水クラスターの電子スペクトルの研究-"福岡大学理学集報. 33. 9-23 (2003)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] 榊: "High Pressure Raman Study of 1,3,5-Trifluoro-, Trichloro-, and Tribromobenzene Crystals"福岡大学理学集報. 32. 29-41 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] Y.Nibu, C.Okabe, H.Shimada: "Observation of Electronic Spectra of Three Isomers of 2,6-Difluoropyridine-Water Clusters"Journal of Physical Chemistry. 1107. 1945-1954 (2003)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] H.Takeshita, Y.Suzuki, Y.Hirai, Y.Nibu, H.Shimada, R.Shimada: "Pressure-Induced Phase Transition in trans-Stilbene Crystals"Bulletin of the Chemical Society of Japan. 77. 477-483 (2004)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] "Laser Molecular Spectroscopy of ultra-cold molecules -A study of electronic spectra for fluoropyridine-water clusters-"Fukuoka University Science Reports. 33(1). 9-23 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] N.Sakaki, Y.Ohno, C.Okabe, Y.Nibu, H.Shimada: "High Pressure Raman Study of 1,3,5-Trifluoro-, Trichloro-, and Tribromobenzene Crystals"Fukuoka University Science Reports. 32(2). 29-41 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2003 Final Research Report Summary
  • [Publications] Yoshinori Nibu: "Observation of Electronic Spectra of Three Isomers of 2,6-Difluoropyridine-Water Clusters"Journal of Physical Chemistry. 107. 1945-1954 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Yoshinori Nibu: "Laser molecular spectroscopy of ultra-cold gas molecules -A study of electronic spectra for fluoropyridine-water clusters-"Fukuoka University Science Reports. 33(1). 9-23 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Yoshinori NIBU, Chie OKABE, Hiroko SHIMADA: "Observation of electronic spectra of three isomer for 2,6-difluoropyridine-water clusters"Jorunal of Physical Chemistry A. (発表予定). (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] Yoshinori NIBU: "Laser molecular spectroscopy of ultra-cold gas molecules-A study of electronic spectra for fluoropyridine-water clusters-"Fukuoka University Science Reports. 33(1). (2003)

    • Related Report
      2002 Annual Research Report

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Published: 2002-04-01   Modified: 2016-04-21  

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