高等学校化学学报 ›› 2014, Vol. 35 ›› Issue (3): 564.doi: 10.7503/cjcu20131115

• 物理化学 • 上一篇    下一篇

萤火虫氧化荧光素及其衍生物的电子结构和光物理性质

闵春刚1(), 冷艳2, 杨喜昆1, 黄绍军1, 任爱民3()   

  1. 1.昆明理工大学分析测试研究中心
    2.化学工程学院, 昆明 650093
    3. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130021
  • 收稿日期:2013-11-18 出版日期:2014-03-10 发布日期:2019-08-01
  • 作者简介:联系人简介: 闵春刚, 男, 博士, 副教授, 主要从事量子化学研究. E-mail: minchungang@163.com; 任爱民, 女, 博士, 教授, 博士生导师, 主要从事量子化学研究. E-mail: aimin_ren@yahoo.com
  • 基金资助:
    国家自然科学基金(批准号: 21173099, 21363012, 51363012, 51374117)、 云南省教育厅科学研究基金(批准号: 2012Y545)、 昆明理工大学人才培养基金(批准号: KKSY201232040)和吉林大学理论化学计算国家重点实验室开放课题基金资助

Electronic Structures and Photophysical Properties of Firefly Oxyluciferin and Derivatives

MIN Chungang1,*(), LENG Yan2, YANG Xikun1, HUANG Shaojun1, REN Aimin3,*()   

  1. 1. Research Center for Analysis and Measurement
    2. Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming 650093, China
    3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2013-11-18 Online:2014-03-10 Published:2019-08-01
  • Contact: MIN Chungang,REN Aimin E-mail:minchungang@163.com;aimin_ren@yahoo.com
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21173099, 21363012, 51363012, 51374117), the Scientific Research Fund of Yunnan Provincial Education Department, China(No.2012Y545), the Training Foundation for Talents of Kunming University of Science and Technology, China(No.KKSY201232040) and the Foundation of State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, China

摘要:

通过密度泛函理论(DFT)的MPW3PBE泛函, 对萤火虫生物发光底物氧化荧光素及其衍生物进行了结构全优化. 计算了其电离能、 电子亲和势、 空穴抽取能、 电子抽取能、 空穴和电子重组能, 并评估了其空穴和电子传输能力. 采用含时密度泛函理论(TD-DFT)//MPW3PBE/6-31+G(d)方法计算了吸收光谱, 优化了最低单重态S1, 研究了其荧光光谱, 进而考察了具有较高发光效率的氧化荧光素作为有机发光二极管(OLED)材料的可能性. 计算结果表明, 氧化荧光素及其衍生物可以同时作为电子传输层和发光层材料.

关键词: 萤火虫氧化荧光素, 密度泛函理论, 电子传输, 重组能, 发射光谱

Abstract:

We used density functional theory(DFT) with the MPW3PBE functional to optimize the firefly oxyluciferin and derivatives. Based on the optimized molecular structures, the ionization potentials(IP), electron affinities(EA), hole extraction potentials(HEP), electron extraction potentials(EEP), as well as hole and electron reorganization energy(λ) were calculated to investigate the hole and charge transport properties. We used the time dependent density functional theory(TD-DFT)/TD MPW3PBE/6-31+G(d) method to calculate the electronic absorption spectra, the lowest excited singlet state(S1) and the fluorescence spectra of firefly oxyluciferin and derivatives. These theoretical calculations indicated that oxyluciferin and derivations could be used as charge-transport and light emitting materials simultaneously.

Key words: Firefly oxyluciferin, Density functional theory, Electronic transfer, Reorganization energy, Emission spectrum

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