高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (3): 488.

• 论文 • 上一篇    下一篇

含1,3-二硫-2叶立德烯的系列有机发色团的二阶非线性光学性质的理论研究

刘孝娟, 封继康, 任爱民, 孙家锺   

  1. 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:2002-01-17 出版日期:2003-03-24 发布日期:2003-03-24
  • 通讯作者: 封继康(1938年出生),男,教授,博士生导师,从事理论化学研究.E-mail:jikangf@yahoo.com E-mail:jikangf@yahoo.com
  • 基金资助:

    国家自然科学基金(批准号:29973010)资助

Theoretical Study on the Organic NLO Chromophores-1,3-dithiol-2-ylidene Moiety as the Electron-donating Part

LIU Xiao-Juan, FENG Ji-Kang, REN Ai-Min, SUN Jia-Zhong   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical Computational Chemistry, Jilin University, Changchun 130023
  • Received:2002-01-17 Online:2003-03-24 Published:2003-03-24

摘要: 设计了12个含有1,3-二硫-2叶立德烯的具有二阶非线性光学性质的有机发色团,对所研究分子用AM1方法进行几何构型优化,用INDO/CI方法获得基态到各激发态的垂直跃迁能和振子强度,即电子光谱;在此基础上用SOS公式计算系列分子的二阶非线性光学系数βijk,并从微观上对这一系列分子进行比较,为进一步探索综合性能较好的NLO有机物提供了理论指导.

关键词: 非线性光学, 1, 3-二硫-2叶立德烯, INDO/CI, SOS公式

Abstract: We designed 12 organic NLO chromophores with 1,3-dithiol-2-ylidene moiety as the electron-donating part. At first we optimize the geometry with AM1 method, then gain the spectroscopy using INDO/CI method which has been tested to be effective for the conjugated molecules. On the basis of this, we designed the program-SOS expression for calculating the first hyperpolarizability β and explained micro-mechanically in order to offer a theoretical instruction for exploring NLO materials possessing good properties.

Key words: NLO, 1,3-Dithiol-2-ylidene, INDO/CI, SOS formula

中图分类号: 

TrendMD: