高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (2): 277.

• 论文 • 上一篇    下一篇

螺旋共轭化合物及其相对应的多烯及联苯连接化合物的结构、光谱和二阶非线性光学性质的比较研究

孙秀云, 封继康, 任爱民, 孙家锺   

  1. 吉林大学理论化学计算国家重点实验室, 理论化学研究所, 长春 130023
  • 收稿日期:1998-03-24 出版日期:1999-02-24 发布日期:1999-02-24
  • 通讯作者: 封继康
  • 作者简介:孙秀云,女,31岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29890210);国家教育委员会博士点基金

Theoretical Study of the Structures, Spectra and NonlinearSecondorder Optical Properties of SpiroconjugatedCompounds in Comparison with the CorrespondingPolyenes and Polyphenylslinked Compounds

SUN Xiu-Yun, FENG Ji-Kang, REN Ai-Min, SUN Chia-Chung   

  1. The National Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1998-03-24 Online:1999-02-24 Published:1999-02-24

PDF (PC)

被引次数

7

摘要： 用AM1和INDO/CI方法研究了螺旋共轭化合物Ⅰ的结构和电子光谱,并在此基础上,用完全态求和公式(SOS,自编程序)计算了二阶非线性光学系数βμ.把结果与其对应的多烯及联苯连接的化合物Ⅱ和Ⅲ用同一方法计算得到的结果加以比较,发现螺旋共轭化合物Ⅰ的二阶非线性光学系数βμ虽然小于Ⅱ和Ⅲ,但其透明性均比化合物Ⅱ和Ⅲ好.

关键词: 螺旋共轭化合物, 电子光谱, 二阶非线性光学系数&beta, &mu,

Abstract: Using the AM1 and INDO/CI methods, the structures and electronic spectra of spiroconjugated compounds(Ⅰ) have been studied. On the basis of the results above, according to the sumoverstates(SOS) formula, the nonlinear secondorder optical susceptibilities have been calculated. The results have been compared with those of the corresponding polyenes and polyphenylslinked compounds(Ⅱ) and (Ⅲ) calculated by using the same methods. The conclusion is that although the nonlinear secondorder optical susceptibilities βμ of spiroconjugated compounds(Ⅰ) are less than those of Ⅱand Ⅲ, the transparency is better than these of Ⅱand Ⅲ.

Key words: Spiroconjugated compounds, Electronic spectra, Nonlinear secondorder optical susceptibility

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