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Is the large molecular deformation in TICTphenomenon really twisting mode?

Research Project

Project/Area Number 10640500
Research Category

Grant-in-Aid for Scientific Research (C)

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

Principal Investigator

OKUYAMA Katsuhiko  Nihon-University, Collage of Engineering, Associate professor, 工学部, 助教授 (10185556)

Project Period (FY) 1998 – 1999
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥2,700,000 (Direct Cost: ¥2,700,000)
Fiscal Year 1999: ¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 1998: ¥1,200,000 (Direct Cost: ¥1,200,000)
KeywordsTICT phenomenon / twisting mode / p-cyanophenylpyrrol / a supersonic-jet laser spectroscopy / an S_0-S_1 electronic transition / TICT state / 394 cm^<-1> vibrational coordinate / vibronic interaction / p-シアノフェニルピロール / ジェット分光 / フェニルピロール / 大振幅ねじれ運動ポテンシャル / 電子スペクトル / 超音速分子流
Research Abstract

TICT phenomenon was firstly observed by E. Lipert et al at 1962. The interpretation and nomenclature was carried out by K. Rotkiewicz et al at 1973. Many world-wide scientists have as far confirmed it in many aromatic molecules consisting of donor and acceptor chromophers. Its concept has once seemed to be established. We have, however, thought it doubtful whether the large molecular deformation in TICT phenomenon is really twisting mode, although we could have recognized 'large deformation and charge transfer process' in the interpretation. With help of the Grant-in-Aid for Scientific Research (C)(2), the check investigation has been carried out for two years. Using a supersonic-jet laser spectroscopy we observed the S_0-S_1 electronic transitions of some of representative TICT molecules. The detail analysis of them should lead to the elucidation on the basis of the following idea, the S_1 and TICT states vibronically and mutually interact because of their energetic proximity. As a result, we observed the tangle vibronic pattern, indicating the electronic-state mixing, in the S_0-S_1 electronic transitions of jet-cooled p-cyanophenylpyrrol. The analysis leads to two conclusions,
1. Upon the electronic excitation, the dihedral angle between the pyrrol and benzonitrile planes decreases from 39 to 20 degrees.
2. Large deformation occurs along the direction in the 394 cm^<-1> vibrational coordinate.
The explicit vibronic assignment of the mode has not yet completed and in progress.

Report

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

    (7 results)

All Other

All Publications (7 results)

  • [Publications] 奥山克彦: "Electronic spectra of jet-cooled 1-phenylpyrrole : large-amplitude torsional motion and twisted intramolecular charge-transfer phenomenon"The Journal of Chemical Physics, (アメリカ物理協会誌AIP). 109(17). 7185-7196 (1998)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] 奥山克彦: "Large-amplitude torsional potentials and the S_2-S_0 electronic spectra of 2-and 6-phenylazulenes"The Journal of Chemical Physics, (アメリカ物理協会誌AIP). (投稿中).

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Katsuhiko OKUYAMA et al.: "Electronic spectra of jet-cooled 1-phenylpyrrole : Large-amplitude torsional motion and twisted intramolecular charge-transfer phenomenon"The Journal of Chemical Physics. 109(17). 7185-7196 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Katsuhiko OKUYAMA et al.: "Large-amplitude torsional potentials and the S_2-S_0 electronic spectra of 2- and 6-phenylazulenes"Submitted to The Journal of Chemical.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Katsuhiko Okuyama: ""Electronic Spectra of Jet-Cooled 1-Phenylpyrrole:Large-Amplitude Torsional Motion and Twisted Intramolecular Charge-Transfer Phenomenon.""The Journal of Chemical Physics, (米国物理協会). 109巻17号. 7185-7196 (1998)

    • Related Report
      1999 Annual Research Report
  • [Publications] Katsuhiko Okuyama: ""Analysis of Electronic Spectra of Jet-Cooled p-Cyanophenylpyrrole:Indirect Evidence of Non-Twisted TICT Phenomenon presented by Supersonic-Jet Laser Spectroscopy""The Journal of Chemical Physics, (米国物理協会). (発表予定). (2000)

    • Related Report
      1999 Annual Research Report
  • [Publications] Katsuhiko Okuyama: ""The S_0-S_2 Electronic Spectra of Jet-Cooled 2-Phenylazulene and 6-Phenylazulene:Large-Amplitude Torsional Motion and π-Electron Conjugation as Non-Alternant Hydrocarbons""The Journal of Chemical Physics, (米国物理協会). (発表予定). (2000)

    • Related Report
      1999 Annual Research Report

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Published: 1998-04-01   Modified: 2016-04-21  

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