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Time-Dependent Simulation of Spin Dynamics for Photo-Excited High-Spin System and Generation of Spin Polarization

Research Project

Project/Area Number 26620071
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Functional solid state chemistry
Research InstitutionOsaka City University

Principal Investigator

TEKI Yoshio  大阪市立大学, 大学院理学研究科, 教授 (00180068)

Research Collaborator SHIMIZU Akihiro  大阪市立大学, 大学院理学研究科
Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Keywordsスピンダイナミックス / 励起高スピン状態 / 時間領域シミュレーション / 時間分解ESR / 平均ハミルトニアン / πラジカル / スピン偏極 / 光励起状態 / 平均スピンハミルトニアン / 量子混合状態 / スピン偏曲
Outline of Final Research Achievements

In this project, the following scientific achievements were obtained. We synthesized three kinds of anthracene-X-radical compounds, in which X is a pai-conjugate linker such as ethynyl groups. For the two compounds, time-resolved ESR spectra showing the dynamic electron spin polarization (DESP) generated in the doublet excited state were observed. We developed the spectral simulation method of time-domain ESR for the exchange-coupled triplet-radical pair systems using the averaged Hamiltonian theory (secular averaging). We have succeeded for the simulations of the TRESR spectra with the observed DESP for their allowed transitions. The slight generation of the DESP in the doublet ground state was predicted from the spectral simulation taking the decay from the polarized double excited state to the doublet ground state into account. The important knowledge toward the DESP generation both in the photoexcited states and the ground state was obtained in this project.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (6 results)

All 2017 2016 2015 2014

All Journal Article (3 results) (of which Peer Reviewed: 3 results,  Acknowledgement Compliant: 2 results) Presentation (3 results)

  • [Journal Article] Photostability enhancement of the pentacene derivative having two nitronyl nitroxide radical substituents2016

    • Author(s)
      A. Shimizu, A. Ito and Y. Teki
    • Journal Title

      Chem. Commun.

      Volume: 52 Issue: 14 Pages: 2889-2892

    • DOI

      10.1039/c5cc09481j

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] π-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicals2015

    • Author(s)
      Y. Teki, S. Miyamoto and K. Koide
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 17 Issue: 47 Pages: 31646-31652

    • DOI

      10.1039/c5cp05994a

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] reaking the Semi-Quinoid Structure: Spin-Switching from Strongly Coupled Singlet to Polarized Triplet State2014

    • Author(s)
      2.P. Ravat, Y. Teki, Y. Ito, E. Gorelik, and M. Baumgarten
    • Journal Title

      Chem. Eur. J.

      Volume: 20 Issue: 38 Pages: 12041-12045

    • DOI

      10.1002/chem.201403338

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] π共役を伸ばしたアントラセン-ラジカル連結系の励起状態ダイナミクス2017

    • Author(s)
      加藤賢,清水章皓,手木芳男
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶応義塾大学日吉キャンパス(神奈川県横浜市)
    • Year and Date
      2017-03-16
    • Related Report
      2016 Annual Research Report
  • [Presentation] 平均ハミルトニアン理論を用いた時間分解ESRスペクトルと励起状態スピンダイナミックスシミュレーションの現状と問題点2017

    • Author(s)
      手木芳男
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶応義塾大学日吉キャンパス(神奈川県横浜市)
    • Year and Date
      2017-03-16
    • Related Report
      2016 Annual Research Report
  • [Presentation] 架橋部位を伸ばしたアントラセン-安定ラジカル連結系の励起状態と基底スピン偏極2016

    • Author(s)
      木村 敦斉,清水 章皓,伊藤 亮孝,手木 芳男
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県神戸市東灘区)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report

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Published: 2014-04-04   Modified: 2018-03-22  

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