アントラセン-ウレア誘導体の励起状態プロトン移動における蛍光挙動に関する解析  [in Japanese] Theoretical Analysis of Fluorescence Behaviors of the Excited State Proton Transfer in Anthracene-Urea Derivative  [in Japanese]

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Author(s)

    • 小野澤 周 ONOZAWA Shu
    • 筑波大学大学院数理物質研究科化学専攻, 〒305-8571 茨城県つくば市天王台 1-1-1 Graduate School of Pure and Applied Sciences University of Tsukuba, Japan Tennodai 1-1-1, Tsukuba, Ibaraki 305-8571, Japan
    • 松井 亨 MATSUI Toru
    • 筑波大学大学院数理物質研究科化学専攻, 〒305-8571 茨城県つくば市天王台 1-1-1 Graduate School of Pure and Applied Sciences University of Tsukuba, Japan Tennodai 1-1-1, Tsukuba, Ibaraki 305-8571, Japan
    • 西村 賢宣 NISHIMURA Yoshinobu
    • 筑波大学大学院数理物質研究科化学専攻, 〒305-8571 茨城県つくば市天王台 1-1-1 Graduate School of Pure and Applied Sciences University of Tsukuba, Japan Tennodai 1-1-1, Tsukuba, Ibaraki 305-8571, Japan
    • 守橋 健二 MORIHASHI Kenji
    • 筑波大学大学院数理物質研究科化学専攻, 〒305-8571 茨城県つくば市天王台 1-1-1 Graduate School of Pure and Applied Sciences University of Tsukuba, Japan Tennodai 1-1-1, Tsukuba, Ibaraki 305-8571, Japan

Abstract

<p>We investigated the hydrogen bonding interaction between the anion and nitrogen atom of the urea derivative <i>n</i>PUA (<i>n</i> = 1, 2, 9, where <i>n</i> is the substituted position of the parent anthracene) to examine a proton transfer reaction in the complex in the excited state, which is known as excited-state intermolecular proton transfer (ESPT). We revealed the details of the hydrogen bonding interaction between an anthracene-urea derivative and an acetate anion in the excited state by taking advantage of TD-DFT calculation.</p>

<p>We investigated the hydrogen bonding interaction between the anion and nitrogen atom of the urea derivative <i>n</i>PUA (<i>n</i> = 1, 2, 9, where <i>n</i> is the substituted position of the parent anthracene) to examine a proton transfer reaction in the complex in the excited state, which is known as excited-state intermolecular proton transfer (ESPT). We revealed the details of the hydrogen bonding interaction between an anthracene-urea derivative and an acetate anion in the excited state by taking advantage of TD-DFT calculation.</p>

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 18(5), 254-256, 2019

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130007830253
  • Text Lang
    JPN
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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