高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (10): 1965.

• 研究论文 • 上一篇    下一篇

螺旋共轭分子2,2′-螺二茚-1,1′,3,3′-四酮及其衍生物的二阶非线性光学性质与分子结构关系的研究

张锁秦1, 封继康2, 任爱民2, 李耀先1   

  1. 1. 吉林大学化学学院;
    2. 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 130023
  • 收稿日期:2001-07-02 出版日期:2002-10-24 发布日期:2002-10-24
  • 通讯作者: 封继康(1938年出生),男,教授,博士生导师,从事量子化学研究.E-mail:itcjlu@public.cc.j.lcn E-mail:itcjlu@public.cc.j.lcn
  • 基金资助:

    国家自然科学基金(批准号:29973010,29873016,20142002)资助

Relationship Between the Molecular Structure of 2,2′-Spirobiindan-1,1′,3,3′-tetraone and It′s Derivatives and Their Nonlinear Second-order Optical Properties

ZHANG Suo-Qin1, FENG Ji-Kang2, REN Ai-Min2, LI Yao-Xian1   

  1. 1. Collage of Chemistry;
    2. National Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-07-02 Online:2002-10-24 Published:2002-10-24

摘要: 采用AM1和ZINDO系列方法研究了螺旋共轭分子2,2′-螺二茚-1,1′,3,3′-四酮及其含氮衍生物的几何构型和各分子的稳定构型,并以稳定构型为基础,计算了这些分子的电子光谱、二阶非线性光学系数βμ0及电荷转移,考察了取代基变化对βμ的影响.计算结果表明,所设计分子兼具较大的二阶非线性光学系数和较高的透过率,有希望成为一类新型的二阶非线性光学材料.

关键词: 螺旋共轭, 2, 2&prime, -螺二茚-1, 1&prime, 3, 3&prime, -四酮, AM1, ZINDO-SOS, 二阶非线性光学系数

Abstract: The geometry structure, electronic spectra and nonlinear second-order optical properties of 2,2′-spirobiindan-1,1′,3,3′-tetraone and it′s derivatives were investigated by using AM1 and ZINDO series method. The calculated UV-Vis spectra is in good agreement with the observed value; All studied molecule has no absorption above 400 nm, that is to say, these molecule has a good transparence. The relationship between the nonlinear second-order optical properties and the studied molecular structures of the compound and its derivatives was studied. The calculated results show that the electronic donating substituents attached on 5 position and the electronic withdrawing substitutents attached on the 5′ position have the highest nonlinear second-order ooptical susceptibilities these molecules are potential NLO materials due to the good transparence as well as large nonlinear second-order optical susceptibilities.

Key words: Spiroconjugation, 2,2′-spirobiindan-1,1′,3,3′-tetraone, AM1, ZINDO-SOS, Nonlinear second-order optical susceptibilities

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