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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (13): 1497-1502.    下一篇

研究论文

星型BODIPY端基三聚茚衍生物的分子设计与光物理性质

闫文艳1,2, 阚玉和*,1,2, 马慧1, 李春敏1,2, 苏忠民*,2   

  1. (1江苏省低维材料化学重点建设实验室 淮阴师范学院化学化工学院 淮安 223300)
    (2东北师范大学功能材料化学研究所 化学学院 长春 130024)
  • 投稿日期:2011-01-24 修回日期:2011-03-03 发布日期:2011-03-18
  • 通讯作者: 阚玉和 E-mail:yhkan@yahoo.cn
  • 基金资助:

    国家自然科学基金;长江学者和创新团队发展计划项目;江苏省低维材料化学重点建设实验室开放课题;淮阴师范学院博士基金

Molecular Design and Photo-physical Property of Star-shaped BODIPY End-capped Truxene Derivatives

Yan Wenyan1,2; Kan Yuhe*,1,2; Ma Hui1; Li Chunmin1,2; Su Zhongmin*,2   

  1. (1 Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huaian 223300)
    (2 Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024)
  • Received:2011-01-24 Revised:2011-03-03 Published:2011-03-18
  • Contact: Yu-He Kan E-mail:yhkan@yahoo.cn

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被引次数

13

采用密度泛函理论PBE0和B3LYP方法对四个新设计的不同共轭桥星型BODIPY端基三聚茚衍生物的电子结构、光谱及电荷传输性进行了计算与研究. 结果表明, 通过调节共轭桥链的构型, 可以改变能隙及激发能的大小, 大幅调整吸收光谱范围及强度. 荧光发射计算预测表明, 经过泛函误差校正后的噻吩乙烯桥体系(T3TEB)发射峰将会红移到红光区域, 有望在红光材料中有一定的应用价值. 重组能计算表明, 桥链的共轭性对电荷传输影响较大, T3TEB可应用于空穴传输材料和电子阻挡材料, 而苯乙炔桥体系(T3PAB)空穴与电子传输能力相当, 可作为双极材料.

关键词: 三聚茚, 密度泛函理论, BODIPY, 星型分子

We present a theoretical investigation for four novel designed star-shaped BODIPY end-capped truxene derivatives with different π-conjugated bridge. The electronic structures, absorption spectra and charge transport properties of these designed molecules have been studied by means of density functional theory PBE0 and B3LYP methods. The results indicate that the HOMO-LUMO energy gap and excitation energy can be changed effectively by modifying conjugated bridge, and the absorption band range and strength also can be tuned remarkably. Fluorescence emission calculation indicates that the emission band of the molecule with thienylethylene bridge (T3TEB) will shift to red areas, so it has an important potential value in red materials. The calculated reorganization energy data show that conjugated bridge has significant effect on the charge transport ability. Among them, hole transport ability of T3TEB is outstanding and it can be applicated in hole transport and electron blocking materials, while the phenylacetylene species T3PAB can meet the requirements of the bipolar materials as its equivalent hole and electron reorganization energies.

Key words: truxene, density functional theory, BODIPY, star-shaped molecule