高等学校化学学报

高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (7): 1581.

• 研究论文 • 上一篇    下一篇

含有咪唑生色团系列树型有机分子二阶非线性光学性质的密度泛函理论研究

蔺彬彬1,陈涵1,仇永清2,苏忠民2   

  1. 1. 哈尔滨学院, 哈尔滨 150086;
    2. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024
  • 收稿日期:2010-11-22 修回日期:2011-04-06 出版日期:2011-07-10 发布日期:2011-06-02
  • 通讯作者: 蔺彬彬 E-mail:linbinbin2010@tom.com
  • 基金资助:

    国家自然科学基金(批准号: 20873017, 20971020)资助.

Density Functional Theory of Second-order Nonlinear Optical Properties of a Series of Organic Dendrimer Molecules with an Imidazole Chromophore

LIN Bin-Bin1*, CHEN Han1, QIU Yong-Qing2, SU Zhong-Min2   

  1. 1. Harbin University , Harbin 150086, China;
    2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2010-11-22 Revised:2011-04-06 Online:2011-07-10 Published:2011-06-02
  • Contact: Bin-Bin LIN E-mail:linbinbin2010@tom.com
  • Supported by:

    国家自然科学基金(批准号: 20873017, 20971020)资助.

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被引次数

11

摘要： 应用密度泛函理论(DFT)B3LYP/6-31G*方法计算研究了系列树型含有咪唑生色团的有机分子的结构和非线性光学性质.计算结果表明:该系列分子具有A- -D- -A(A:受体,D:给体)结构,分子基态的偶极矩、极化率、二阶NLO系数( )随共轭链的增长及吸电子基的增强而增大;同时,前线轨道能级差值越小此类分子的二阶极化率总有效值( )越大.计算的吸收光谱显示此系列树型分子在低能区域247.79nm-419.87nm都有一个最强吸收,并且均是最高占据轨道与最低空轨道之间的跃迁.

关键词: 树型有机分子, 咪唑生色团, 二阶非线性光学性质, DFT

Abstract: Density functional theory (DFT) B3LYP/6-31G* method was employed to optimize the structures of a series of organic dendrimer molecules containing a imidazole chromophore.Results show that the molecules possess A-π-D-π-A (A: acceptor, D: donor) structures, and the dipole moment of the ground state, the polarizability, and the second-order NLO coefficient (β) of the molecules increase with increase of the length of conjugate bridge of the branched chain and the conjugation effect of the chromophore.The molecule with smaller energy gap of the frontier molecular orbital shows larger values of βtot. The calculated electronic absorption spectra of the organic dendrimer molecules exhibit the most intensive excitations in the low-lying region 247.79nm-419.87nm,which are arisen from the charge transfers from Homo to Lumo.

Key words: organic dendrimer, Imidazole chromophore, Second-order nonlinear optical property, DFT

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