高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (1): 105.

• 研究论文 • 上一篇    下一篇

含1,3-方酸苯螺旋共轭分子的设计及其电子光谱和非线性光学性质的理论研究

孙世玲1, 苏忠民1,2, 阚玉和1,3, 陈丽华1, 朱玉兰3, 任爱民2, 封继康2   

  1. 1. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024;
    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;
    3. 延边大学理工学院化学系, 延吉 133002
  • 收稿日期:2000-10-11 出版日期:2002-01-24 发布日期:2002-01-24
  • 通讯作者: 苏忠民(1960年出生),男,博士,教授,博士生导师,从事量子化学研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.edu.cn
  • 基金资助:

    教育部优秀年轻教师基金(批准号:1999-5);吉林省杰出青年基金;2000年《跨世纪优秀人才培养计划》基金资助

The Theory Study of Molecule Design, Electronic Spectrum and Nonlinear Optical Property about Benzenespiro-conjugated Molecules Inserted by 1,3-Squaric Acid

SUN Shi-Ling1, SU Zhong-Min1,2, KAN Yu-He1,3, CHEN Li-Hua1, ZHU Yu-Lian3, REN Ai-Min2, FENG Ji-Kang2   

  1. 1. Instituteof Functional Material Chemistry, Facultyof Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Institute of Theoretical Chemistry, National Key Laboratory of Theoreticaland Comp utational Chemistry, Jilin University, Changchun 130023, China;
    3. Department of Chemistry, Yanbian University, Yanji 133002, China
  • Received:2000-10-11 Online:2002-01-24 Published:2002-01-24

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被引次数

39

摘要： 以量子化学半经验方法PM3优化构型为基础,利用INDO/CI方法研究了嵌入1,3-方酸的苯螺旋共轭分子的电子光谱,同时利用INDO/CI-SOS程序计算了它们的二阶非线性光学系数βijk和βμ值,从而探索分子结构与电子光谱及非线性光学性质的关系.理论计算结果表明:在苯螺旋共轭分子中适当地嵌入方酸后,其二阶非线性光学系数增大.与苯螺旋共轭分子和1,3-方酸的比较表明,方酸环处于左端的体系有很好的二阶非线性光学性质,可能成为较好的光学材料.

关键词: 1, 3-方酸, 苯螺旋共轭分子, 电子光谱非线性光学性质, INDO/CI

Abstract: On the basis of geometry optimized by quantum chemical PM3 method, electronic spectrum of 1,3 squaric acid tumbled in benzene spiro conjugated molecules was discussed by INDO/CImethod. The second order optical susceptibilities βijk and βμ of benzene spiro-conjugated molecules tumbled with 1,3-squaric acid were calculated by INDO/CI-SOS program. Theoretical calculation shouled that 1,3-squaric acid was tumbled in benzene spiro-conjugated molecules properly that made its second order optical susceptibilities increase. Compared with benzene spiro-conjugated molecule and 1,3-squaric acid, squaric acid that was tumbled in left bears better nonlinear optical property and possibly becomes a nice optical material.

Key words: 1,3-Squaric acid, Benzene spiro conjugated molecules, Electronic spectrum, Nonlinear optical property, INDO/CI

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