The development of accurate and efficient methods for electronic coupling in excitation energy transfer and its application to biomolecules

• Project/Area Number: 25810004
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Kobe University
• Principal Investigator: FUJIMOTO Kazuhiro 神戸大学, 大学院システム情報学研究科, 講師 (00511255)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Project Status: Completed (Fiscal Year 2014)
• Budget Amount: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000); Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2013: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
• Keywords: 物理化学 / 励起状態 / 量子化学

Outline of Final Research Achievements

1. An extension of the TDFI method to large systems was performed, and it was applied to two types of solid-state tetracenes, red (BUR) and yellow (BUY) solids. The difference in absorption spectra between BUR and BUY resulted from intermolecular orbital interactions. 2. A TrESP-CDQ method for electronic coupling calculations was developed. This method successfully reduced the computational costs, compared with the TDFI method, while the accuracy of TrESP-CDQ was similar to that of TDFI.

Research Products

• [Journal Article] Theoretical prediction and experimental verification on enantioselectivity of haloacid dehalogenase L-DEX YL with chloropropionate (2015)
  • Author(s): Hirotaka Kondo, Kazuhiro J. Fujimoto, Shigenori Tanaka, Hiroyuki Deki, and Takashi Nakamura
  • Journal Title: Chem. Phys. Lett. Volume: 623 Pages: 101-107
  • DOI: 10.1016/j.cplett.2015.01.053
  • Peer Reviewed
• [Journal Article] Solid-State Optical Properties and Crystal Structures of 1,4-Dipropoxy-9,10-anthraquinone Polymorphs (2015)
  • Author(s): Chitoshi Kitamura, Sining Li, Munenori Takehara, Yoshinori Inoue, Katsuhiko Ono, Takeshi Kawase, and Kazuhiro J. Fujimoto
  • Journal Title: Bull. Chem. Soc. Jpn. Volume: 印刷中 Issue: 5 Pages: 713-715
  • DOI: 10.1246/bcsj.20140406
  • NAID: 130005069512
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting (2014)
  • Author(s): Kazuhiro J. Fujimoto
  • Journal Title: J. Chem. Phys. Volume: 141 Issue: 21 Pages: 214105-214105
  • DOI: 10.1063/1.4902758
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A Theoretical Study of Crystallochromy: Spectral Tuning of Solid-state Tetracenes (2013)
  • Author(s): Kazuhiro J. Fujimoto and Chitoshi Kitamura
  • Journal Title: Journal of Chemical Physics Volume: 139 Issue: 8 Pages: 84511-84511
  • DOI: 10.1063/1.4819133
  • NAID: 120005317036
  • Peer Reviewed
• [Presentation] Mechanism of crystallochromy in solid-state tetracenes (2014)
  • Author(s): Kazuhiro J. Fujimoto
  • Organizer: The 2nd International Symposium for Young Chemists on Stimuli-Responsive Chemical Species for the Creation of Functional Molecules
  • Place of Presentation: 大阪大学（豊中市）
  • Year and Date: 2014-12-09 – 2014-12-10
  • Invited
• [Presentation] 遷移密度フラグメント相互作用を用いた分散力計算 (2014)
  • Author(s): 藤本和宏
  • Organizer: 第８回分子科学討論会
  • Place of Presentation: 広島大学（東広島市）
  • Year and Date: 2014-09-21 – 2014-09-24
• [Presentation] 分子集積により出現する新たな光物性 (2014)
  • Author(s): 藤本和宏
  • Organizer: 新学術領域「柔らかな分子系」第５回ワークショップ～柔よく光を制す（柔らかな分子系の光機能）～
  • Place of Presentation: アステールプラザ（広島市）
  • Year and Date: 2014-09-20
  • Invited
• [Presentation] 電荷移動状態を経由した励起エネルギー移動理論の開発と応用 (2013)
  • Author(s): 藤本和宏
  • Organizer: 第７回分子科学討論会
  • Place of Presentation: 京都テルサ
• [Presentation] Transition-Density-Fragment Interaction Combined with Transfer Integral Approach for Excitation-Energy Transfer via Charge-Transfer States (2013)
  • Author(s): Kazuhiro J. Fujimoto
  • Organizer: 5th JCS International Symposium on Theoretical Chemistry
  • Place of Presentation: 東大寺総合文化センター
• [Presentation] タンパク質中における色素の配置と電子状態の関係
  • Author(s): 藤本和宏
  • Organizer: 大阪大学蛋白質研究所セミナー「蛋白質の機能デザインに向けた実験と理論のインタープレー」
  • Place of Presentation: 大阪大学
  • Invited