高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (4): 609.

• 论文 • 上一篇    下一篇

新型合偶氮功能团的双炔类衍生物非线性光学性质的理论研究

任爱民1, 封继康1, 肖长永2, 孙家锺2, 王江洪3, 余丛煊3   

  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, 130023;
    3. 北京理工大学化工与材料学院, 北京, 100081
  • 收稿日期:1996-04-15 出版日期:1997-05-24 发布日期:1997-05-24
  • 通讯作者: 封继康.
  • 作者简介:任爱民, 女, 27岁, 博士研究生.
  • 基金资助:

    国家自然科学基金;国家教育委员会博士点基金;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金

Theoretical Studies on the Nonlinear Optical Properties of Novel Diacetylene Derivatives with Azobenzene Substituents

REN Ai-Min1, FENG Ji-Kang1, XIAO Chang-Yong2, SUN Chia-Chung2, WANG Jiang-Hong3, YU Cong-Xuan3   

  1. 1. Department of Chemistry, Institute of Theoretical Chemistryt, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistryt, Jilin University, Changchun, 130023;
    3. Institute of Chemical Engineering and Material. Beijing Institute Technology, Beijing, 100081
  • Received:1996-04-15 Online:1997-05-24 Published:1997-05-24

摘要: 在AM1和ZINDO方法基础上,按完全态求和公式计算分子二阶非线性光学系数βijk和三阶非线性光学系数γijkl,并对含偶氛功能团的双快类衍生物的二阶、三阶非线性光学性质进行了系统的理论研究.即在(这里有图片19970427-609-1.gif)基础上,在分子左端引入推电子基N(CH3)2,右端分别引入推电子基CH2OH、2,5-二氮-4-硫甲苯基,研究取代基变化时β、γ变化的规律.对计算结果所反映的规律性在微观上给予了解释.

关键词: 双炔类衍生物, 二阶非线性光学性质, 三阶非线性光学性质

Abstract: On the basis of AM1 and ZINDOmethods, according to the sum-over-states ex-pression, the nonlinear second-and third-order optical susceptibilities Pijk and Yijkl of noveldiacetylene derivatives with azobenzene substituents have been calculated.Thesystematic theoretical studies have been performed, that is on the basis of(这里有图片19970427-609-2.gif)introducing donor N (CH3 )2 onthe left side and acceptor CH2OHor(这里有图片19970427-609-3.gif) on the right side of above molecule,the rule of variations of β and γ has been examined.The regularity summarized from the cal-culated results has been explained micromechanically.

Key words: Diacetylene derivatives, Nonlinear second-order optical susceptibilities, Nonlinear third-order optical susceptibilities

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