高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (2): 273.

• 论文 • 上一篇    下一篇

5,12-二硫杂-7,14-二氮杂-5,7,12,14-四氢并五苯及其相关化合物二阶非线性光学性质的理论研究

封继康1, 高晓顺1, 肖长永2, 孙家钟2   

  1. 1. 吉林大学化学系, 长春, 130023;
    2. 吉林大学理论化学研究所, 长春
  • 收稿日期:1996-02-05 出版日期:1997-02-24 发布日期:1997-02-24
  • 通讯作者: 封继康, 男, 57岁, 教授, 博士生导师.
  • 作者简介:封继康, 男, 57岁, 教授, 博士生导师.
  • 基金资助:

    国家自然科学基金;高等学校博士点专项基金;吉林大学理论化学计算国家重点实验室、吉林大学超分子结构及谱学开放实验室资助

A Theoretical Study of Nonlinear Second-order Optical Properties of 5, 12-Dithia-7, 14-diaza-5, 7, 12, 14-tetrahydropentacene and Related Compounds

FENG Ji-Kang1, GAO Xiao-Shun1, XIAO Chang-Yong2, SUN Chia-Chung2   

  1. 1. Dapartment of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1996-02-05 Online:1997-02-24 Published:1997-02-24

摘要: 在ZINDO方法基础上,按完全态求和(SOS)公式编制了计算分子二阶非线性光学系数βijk、βu的程序.研究了不同取代基在5,12-二硫杂-7,14-二氮杂-5,7,12,14-四氢并五苯侧环取代衍生物及相关化合物的结构、光谱和二阶非线性光学性质。结果表明:侧环上取代推、拉电于基团对增大二阶光学非线性都有利;分子共平面,共轭作用强,对增大二阶光学非线性有利.

关键词: 5, 12-二硫杂-7, 14-二氮杂-5, 7, 12, 14-四氢并五苯, 二阶非线性光学系数, ZINDO-SOS

Abstract: 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, βu have been devised.The structures, spectra and nonlinear second-order optical properties of 5, 12-dithia-7, 14-diaza-5, 7, 12, 14-tetrahydro-pentacene derivatives substituted on lateral rings by different substituents and related compounds have been studied.The conclusion is that both donor and acceptor substituted on lateral rings facilitate the nonlinear second-order optical susceptibilities.Coplanar molecules having stronger conjugation effects facilitate the nonlinear second-order optical susceptibilities too.

Key words: 5,12-Dithia-7,14-diaza-5,7,12,14-tetrahydropentacene, Nonlinear second-order optical susceptibility, ZINDO-SOS

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