高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

氟取代三(8-羟基喹啉)铝衍生物电子结构、电子光谱的量子化学研究: 实现蓝色发光的途径

刘晓冬1,2, 任爱民1, 封继康1,2, 杨丽1, 许海2,3, 施敏敏4, 孙家锺1   

    1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室,
    2. 化学学院,
    3. 超分子结构与材料教育部重点实验室, 长春 130023;
    4. 浙江大学高分子科学与工程学系, 硅材料国家重点实验室, 杭州 310027
  • 收稿日期:2006-01-09 修回日期:1900-01-01 出版日期:2006-11-10 发布日期:2006-11-10
  • 通讯作者: 封继康

Quantum Chemical Investigation for Electronic Structure and Spectrum of F-substituted Alq3 Derivatives: An Approach to Blue Luminescence of Alq3 Derivatives

LIU Xiao-Dong1,2, REN Ai-Min1, FENG Ji-Kang1,2, YANG Li1, XU Hai2,3, SHI Min-Min4, SUN Chia-Chung1   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,
    2. College of Chemistry,
    3. Key Laboratory for Supramolecular Structure and Material of Ministry of Education, Jilin University, Changchun 130023, China;
    4. State Key Laboratory of Silicon Materials, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China
  • Received:2006-01-09 Revised:1900-01-01 Online:2006-11-10 Published:2006-11-10
  • Contact: FENG Ji-Kang

PDF (PC)

被引次数

20

摘要： 采用Gaussian 03程序包和密度泛函理论(DFT)B3LYP/6-31G方法, 研究了三(8-羟基喹啉)铝(Alq3)的3种氟代衍生物的电子结构与电子光谱, 讨论了氟原子在不同位置取代对Alq3的前线轨道、HOMO-LUMO能隙以及电子光谱的影响, 发现氟取代使Alq3的前线轨道能级降低, 在6位碳上氟代的Alq3的HOMO-LUMO能隙变大, 吸收和发射光谱发生蓝移, 而在5和7位碳上氟代的Alq3能隙变小, 吸收和发射光谱发生红移. 理论模拟结果与实验事实基本吻合, 证明在Alq3分子的合适位置进行化学修饰可实现蓝色发光.

关键词: 三(8-羟基喹啉)铝, 氟代作用, 基态构型, 分子轨道分析, 能级调控, 电子光谱

Abstract: The ground state and electronic spectra in F-substituted Alq3 derivatives [q=8-hydroxyquinoline], an important electroluminescent material, are studied by using density functional theory(DFT) B3LYP/6-31G in programme Gaussian 03. The effect of substituted position in Alq3 on their energies, HOMO-LUMO gap and the electronic spectrum are discussed. It is found that F-substitutions in Alq3 resulted in the decrease of both HOMO and LUMO energies, and the degree of such decrease in energy of HOMO and LUMO levels is dependent on the F-substituted position. Significantly, the HOMO-LUMO bandgap of 6-FAlq3 is found to be increased, as a result, its absorption and emission spectra are greatly blue-shifted. The results obtained from the theoretical investigation was in agreement with the experimental ones, providing an approach to obtain the important blue luminescence Alq3 derivatives.

Key words: Alq3, Effect of F-substitution, Ground state configuration, Molecular orbital analysis, Energy control, Electronic spectra

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