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Density Form for Electronic Transitions: Applications to Molecular Design for Electroluminescent Materials

Research Project

Project/Area Number 17K14529
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Organic and hybrid materials
Research InstitutionKyoto University

Principal Investigator

Shizu Katsuyuki  京都大学, 化学研究所, 助教 (10621138)

Project Period (FY) 2017-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2017: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
Keywords振電相互作用 / 内部転換 / スピン軌道相互作用 / 項間交差 / 無輻射遷移 / 遷移双極子モーメント / 輻射遷移 / 密度形式の電子遷移理論 / 有機EL
Outline of Final Research Achievements

We proposed a new concept called spin-orbit coupling density to visually understand spin-orbit coupling. By visualizing spin-orbit coupling density, we can intuitively understand the origin of intersystem crossing in organic molecules.
We applied the method to acetone, naphthalene, and benzophenone and successfully explained the reason why benzophenone shows fast intersystem crossing out of the three molecules from a view point of spin-orbit coupling density. Spin-orbit coupling density of benzophenone was symmetrically distributed around its carbonyl group, leading to non-zero spin-orbit coupling. In addition, we applied the method to 1-bromonaphthalene and 1-iodonaphthalene and explained the origin of heavy-atom effect in spin-orbit coupling.
Finally, structure-property relationship in intersystem crossing of electroluminescent materials was elucidated from the view point of spin-orbit coupling density.

Academic Significance and Societal Importance of the Research Achievements

遷移双極子モーメントや振電相互作用、スピン軌道相互作用は輻射遷移(蛍光、りん光)ならびに無輻射遷移(内部転換、項間交差、電子移動)の速度と関係する。そのため、その基礎的な理解は有機材料の発光効率、電荷輸送特性、励起子輸送特性を理解する上で重要である。
本研究によって、輻射・無輻射遷移の起源となるあらゆる電子遷移をすべて視覚化して理解できるようになった。このことは、分子が示す輻射・無輻射遷移における構造活性相関を、複雑な数式を使わずに直感的に理解できるようになったことを意味する。分子の諸性質における構造活性相関を直感的に理解し、分子設計に活用するための手段として、本手法は有用である。

Report

(3 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • Research Products

    (8 results)

All 2018 2017 Other

All Presentation (7 results) (of which Int'l Joint Research: 5 results,  Invited: 5 results) Remarks (1 results)

  • [Presentation] Visual Understanding of Electronic Transitions and Its Applications to Luminescent Materials for Organic-Light Emitting Diodes2018

    • Author(s)
      Katsuyuki Shizu
    • Organizer
      International Congress on Pure & Applied Chemistry (ICPAC Langkawi 2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 光化学過程の起源を視覚的に理解する -数式を使わない量子化学を目指して-2018

    • Author(s)
      志津 功將
    • Organizer
      子エレクトロニックデバイス研究所(RIMED)第20回研究会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 光化学を直感的に理解する-材料化学のための新しい量子化学-2018

    • Author(s)
      志津 功將
    • Organizer
      セミナー化学千一夜
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Enhanced Electroluminescence from Delayed-Fluorescence Emitters by Suppressing Nonradiative Decay2018

    • Author(s)
      Shizu, K
    • Organizer
      International Congress on Pure & Applied Chemistry 2018
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Organic Light-Emitting Diodes Using Symmetric Donor-Acceptor-Type Delayed Fluorescence Emitters2017

    • Author(s)
      Shizu, K; Miwa, T; Wada, Y; Ogata, I; Kaji, H
    • Organizer
      Molecular Electronics and Bio Electronics
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Purely Organic Delayed Fluorescence Emitters for Organic Light-Emitting Diodes2017

    • Author(s)
      Shizu, K
    • Organizer
      International Symposium on Pure & Applied Chemistry 2017
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 対称的なアクセプター・ドナー・アクセプター型構造をもつ高効率熱活性化型遅延蛍光材料の開発2017

    • Author(s)
      志津功將,尾形勇武,三輪卓也,和田啓幹,梶弘典
    • Organizer
      第34回国際フォトポリマーコンファレンス
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Remarks] researchmap

    • URL

      https://researchmap.jp/kkkk/

    • Related Report
      2017 Research-status Report

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Published: 2017-04-28   Modified: 2020-03-30  

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