• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Theoretical study on radiative and non-radiative decay passways in solution

Research Project

Project/Area Number 15K05385
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionNagoya University

Principal Investigator

Yokogawa Daisuke  名古屋大学, 理学研究科(WPI), 特任准教授 (90624239)

Research Collaborator SUDA Kayo  
Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords無輻射遷移 / 励起状態 / 溶媒和理論 / 電子状態理論 / 無放射遷移 / スピンー軌道カップリング / 溶液内励起状態計算 / TD-DFT / 蛍光スペクトル
Outline of Final Research Achievements

Understanding of energy transfer at excited state in solution is significantly important to design bright imaging molecules. Although there has been a useful information, such as transient absorption, it is significantly difficult to understand the energy transfer mechanism at atomistic level. In this work, we propose a hybrid method between quantum and statistical mechanics for the study of radiative/non-radiative decay processes, and apply the method to fluorescent molecules.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (28 results)

All 2018 2017 2016 2015

All Journal Article (18 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 18 results,  Acknowledgement Compliant: 6 results,  Open Access: 2 results) Presentation (10 results) (of which Int'l Joint Research: 1 results,  Invited: 1 results)

  • [Journal Article] Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold2018

    • Author(s)
      N. Suzuki, K. Suda, D. Yokogawa, H. Kitoh-Nishioka, S. Irle, A. Ando, L. M. Abegao, K. Kamada, A. Fukazawa, and S. Yamaguchi
    • Journal Title

      Chem. Sci.

      Volume: 9 Issue: 10 Pages: 2666-2673

    • DOI

      10.1039/c8sc00066b

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Coupled cluster theory combined with reference interaction site model self-consistent field explicitly including spatial electron density distribution2018

    • Author(s)
      Yokogawa Daisuke
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 印刷中 Issue: 5 Pages: 2661-2666

    • DOI

      10.1021/acs.jctc.8b00168

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Water-Soluble Phospholo[3,2-b]phosphole P,P'-Dioxide-Based Fluorescent Dyes with High Photostability2018

    • Author(s)
      Wang Chenguang、Fukazawa Aiko、Tanabe Yoshiyuki、Inai Naoto、Yokogawa Daisuke、Yamaguchi Shigehiro
    • Journal Title

      Chemistry - An Asian Journal

      Volume: 印刷中 Issue: 12 Pages: 1616-1624

    • DOI

      10.1002/asia.201800533

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction2017

    • Author(s)
      Nishimoto,Y.; Kondo, H.; Yamaguchi, K.; Yokogawa, D.; Yamaguchi, J.; Itami, K.; Irle, S.;
    • Journal Title

      J. Org. Chem.

      Volume: - Issue: 9 Pages: 4900-4906

    • DOI

      10.1021/acs.joc.6b02675

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Electrostatic potential charge including spatial electron density distribution (SEDD): Application to biosystems2017

    • Author(s)
      Yokogawa Daisuke、Arifin
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 90 Issue: 7 Pages: 831-837

    • DOI

      10.1246/bcsj.20170099

    • NAID

      130005773703

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences2017

    • Author(s)
      Arifin、Yokogawa Daisuke、Schnupf Udo、Irle Stephan
    • Journal Title

      J. Phys. Chem. B

      Volume: 122 Issue: 1 Pages: 290-296

    • DOI

      10.1021/acs.jpcb.7b10270

    • NAID

      120006473557

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Forster Resonance Energy Transfer between Fluorescent Proteins: Efficient Transition Charge-Based Study2017

    • Author(s)
      H. Kitoh-Nishioka, D. Yokogawa , and S. Irle
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 8 Pages: 4220-4238

    • DOI

      10.1021/acs.jpcc.7b00833

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Non-Radiative Decay of Dimethylaminobenzonitrile Through Triplet State in Gas Phase, Non-Polar, and Polar Solutions2017

    • Author(s)
      K. Suda and D. Yokogawa
    • Journal Title

      J. Phys. Chem. B

      Volume: 121 Issue: 9 Pages: 2164-2170

    • DOI

      10.1021/acs.jpcb.6b11654

    • NAID

      120006305589

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A Macrocyclic Fluorophore Dimer with Flexible Linkers: Bright Excimer Emission with Long Fluorescence Lifetime2016

    • Author(s)
      H. Osaki, C.-M. Chou, M. Taki, K. Welke, D. Yokogawa, S. Irle, Y. Sato, T. Higashiyama, S. Saito, A. Fukazawa, S. Yamaguchi
    • Journal Title

      Angewandte Chemistry International Edition

      Volume: 55 Issue: 25 Pages: 7131-7136

    • DOI

      10.1002/anie.201602239

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Solvent structure of ionic liquid with carbon dioxide2016

    • Author(s)
      Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, and Shigeyoshi Sakaki
    • Journal Title

      Journal of Molecular Liquids

      Volume: 217 Pages: 12-16

    • DOI

      10.1016/j.molliq.2015.06.061

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Understanding of the Off-On Response Mechanism in Caged Fluorophores Based on Quantum and Statistical Mechanics2016

    • Author(s)
      K. Usui, S. Irle, and D. Yokogawa
    • Journal Title

      J. Phys. Chem. B

      Volume: 120 Issue: 19 Pages: 4449-4456

    • DOI

      10.1021/acs.jpcb.6b02298

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)2016

    • Author(s)
      D. Yokogawa
    • Journal Title

      J. Chem. Phys.

      Volume: 145 Issue: 9 Pages: 094101-094101

    • DOI

      10.1063/1.4962062

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study2016

    • Author(s)
      Arifin, M. Puripat, D. Yokogawa, V. Parasuk, and S. Irle
    • Journal Title

      J. Comput. Chem.

      Volume: 37 Issue: 3 Pages: 327-335

    • DOI

      10.1002/jcc.24214

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Exchange repulsive potential adaptable for electronic structure changes during chemical reactions2015

    • Author(s)
      D. Yokogawa
    • Journal Title

      J. Chem. Phys.

      Volume: 142 Issue: 16 Pages: 164109-164109

    • DOI

      10.1063/1.4919343

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach2015

    • Author(s)
      K. Kido, K. Kasahara, D. Yokogawa, and H. Sato
    • Journal Title

      J. Chem. Phys.

      Volume: 143 Issue: 1 Pages: 014103-014103

    • DOI

      10.1063/1.4923007

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] A Benzophosphole P-oxide with an Electron-Donating Group at 3-Position: Enhanced Fluorescence in Polar Solvents2015

    • Author(s)
      E. Yamaguchi, A. Fukazawa, Y. Kosaka, D. Yokogawa, S. Irle, and S. Yamaguchi
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 88 Issue: 11 Pages: 1545-1552

    • DOI

      10.1246/bcsj.20150238

    • NAID

      130005108571

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Understanding the On-Off Switching Mechanism in Cationic Tetravalent Group V-Based Fluoride Molecular Sensors Using Orbital Analysis2015

    • Author(s)
      K. Usui, M. Ando, D. Yokogawa, and S. Irle
    • Journal Title

      J. Phys. Chem. A

      Volume: 119 Issue: 51 Pages: 12693-12698

    • DOI

      10.1021/acs.jpca.5b09709

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical study of chemical reactions in solution2015

    • Author(s)
      D. Yokogawa
    • Journal Title

      AIP Conf. Proc.

      Volume: 1702 Pages: 090067-090067

    • DOI

      10.1063/1.4938875

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Presentation] Development of Hybrid Method between Statistical and Quantum Mechanics to Understand Chemistries in Solution at Atomic Level2018

    • Author(s)
      D. Yokogawa
    • Organizer
      日本化学会第98春季年会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 量子化学的手法と統計力学的手法を組み合わせた溶媒和理論に基づくローダミン系色素のスペクトル解析2017

    • Author(s)
      稲井直人, 難波誉昌, 深澤愛子, 山口茂弘, 横川大輔, Irle Stephan
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶應義塾大学
    • Year and Date
      2017-03-18
    • Related Report
      2016 Research-status Report
  • [Presentation] Development and applications of integral equation theory for excited state calculation in solution2017

    • Author(s)
      D. Yokogawa, N. Inai, K. Suda, and S. Irle
    • Organizer
      日本化学会第97春季年会
    • Place of Presentation
      慶應義塾大学
    • Year and Date
      2017-03-16
    • Related Report
      2016 Research-status Report
  • [Presentation] 溶媒和を考慮した量子化学計算における高精度な自由エネルギー算出を目指して2017

    • Author(s)
      横川大輔
    • Organizer
      第20回理論化学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Development and applications of reference interaction site model (RISM) for excited state calculations in solution2017

    • Author(s)
      D. Yokogawa and K. Suda
    • Organizer
      第33回化学反応討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] New Electrostatic Potential Charge Including Spatial Electron Density Distribution2016

    • Author(s)
      D. Yokogawa
    • Organizer
      International Symposium on Multi-Scale Simulation of Condensed-Phase Reacting Systems (MSCRS2016)
    • Place of Presentation
      Nagoya University
    • Year and Date
      2016-10-11
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] ラグランジュ未定乗数法を用いた溶液内励起状態計算法、高精度計算法の開発2016

    • Author(s)
      横川大輔
    • Organizer
      第10回分子科学討論会2016
    • Place of Presentation
      神戸
    • Year and Date
      2016-09-14
    • Related Report
      2016 Research-status Report
  • [Presentation] RISM-SCF-SEDD法とSSSV法を組み合わせた、時間分解蛍光スペクトル解析法の開発2016

    • Author(s)
      横川大輔
    • Organizer
      日本化学会第96春季年会
    • Place of Presentation
      同志社大学
    • Year and Date
      2016-03-27
    • Related Report
      2015 Research-status Report
  • [Presentation] 電子状態変化を考慮できる交換反発ポテンシャルの作成2015

    • Author(s)
      横川大輔
    • Organizer
      第38 回溶液化学シンポジウム
    • Place of Presentation
      高知市かるぽーと
    • Year and Date
      2015-10-21
    • Related Report
      2015 Research-status Report
  • [Presentation] 非経験的手法に基づく交換反発ポテンシャルの開発2015

    • Author(s)
      横川大輔
    • Organizer
      第9回分子科学討論会2015
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report

URL: 

Published: 2015-04-16   Modified: 2019-03-29  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi