高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (9): 1772.

• 研究论文 • 上一篇    下一篇

苯并五元杂环系列分子的结构与非线性光学性质

张锁秦1, 封继康1,2, 任爱民2, 李耀先1   

  1. 1. 吉林大学化学系;
    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:2001-05-14 出版日期:2002-09-24 发布日期:2002-09-24
  • 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.jl.cn E-mail:itcjlu@public.cc.jl.cn
  • 基金资助:

    国家自然科学基金(批准号:2997301029873016)资助

A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of 2-Phenylbenzothiazole and It′s Derivatives

ZHANG Suo-Qin1, FENG Ji-Kang1,2, REN Ai-Min2, LI Yao-Xian1   

  1. 1. College of Chemistry;
    2. National Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-05-14 Online:2002-09-24 Published:2002-09-24

PDF (PC)

被引次数

25

摘要： 采用AM1方法优化分子构型,用ZINDO方法研究了氨基、硝基取代的2-苯基苯并噻唑系列分子的光谱,并在此基础上用自编程序计算了这些分子的二阶非线性光学系数,对取代2-苯基苯并噻唑系列分子的二阶非线性光学系数的影响因素进行了探讨,并在微观上给予解释.

关键词: 2-苯基苯并噻唑, UV谱, 二阶非线性光学系数, ZINDO-SOS

Abstract: The structures, UV-Vis spectra of 2-phenylbenzothiazole and it′s derivatives has been studied by using the ZINDOmethodology. The calculated UV-Vis spectra are in good agreement with the observed value. On the basis of ZINDOmethods, according to the sum-over-states(SOS) formula, the program for the calculation of nonlinear second order optical susceptibilities βijk and βμ has been devised, and the nonlinear second order optical properties of 2-phenylbenzothiazole and it′s derivatives has been studied by using this methodology. Compared with molecule 1, all of the derivatives have relative large nonlinear second-order optical susceptibilities. The calculation results show that with the increase of the push-pull effects the nonlinear second order optical susceptibilities increased. The electronic donating substituents attached to benzene ring and the electronic withdrawing substituents attached to benzothiazole ring are favourable for increasing the nonlinear second order optical susceptibilities. The structure that the electronic donating substituents attached to 13 position and the electronic withdrawing substituents attached to 6 position has the highest nonlinear second order optical susceptibilities βμ.

Key words: Phenylbenzothiazole, UV spectrum, Nonlinear second-order optical susceptibility, ZINDO-SOS

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