高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (9): 1731.

• 研究论文 • 上一篇    下一篇

聚并苯和聚并吡啶类化合物非线性光学性质及其分子材料设计

苏忠民1,2, 胡丽红1, 颜力楷1, 王荣顺1, 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
  • 收稿日期:2002-04-09 出版日期:2002-09-24 发布日期:2002-09-24
  • 通讯作者: 苏忠民(1960年出生),男,博士,教授,博士生导师,从事理论化学计算研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.edu.cn
  • 基金资助:

    教育部“跨世纪优秀人才培养计划”基金(批准号:教技函2001-3)资助

Molecule Material Design of a Class of PAS and PPY Polymer with Nonlinear Optical Properties

SU Zhong-Min1,2, HU Li-Hong1, YAN Li-Kai1, WANG Rong-Shun1, FENG Ji-Kang2   

  1. 1. Instituteof Functional Material Chemistry, Facultyof Chemistry, Northeast Normal University, Changchun 130024, China;
    2. State Key Laboratoryof Theoretical and Comp utational Chemistry, Instituteof Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2002-04-09 Online:2002-09-24 Published:2002-09-24

PDF (PC)

被引次数

16

摘要： 选取聚并苯、聚并吡啶和聚并吡嗪的3种共振结构为基体,计算不同共轭单体齐聚物的结构及被取代后的聚合物二阶和三阶非线性光学系数.结果表明,聚合物的二阶非线性光学系数与其单体相比有显著增大,被—NH2和NO2取代后的聚并苯、聚并吡啶和聚并吡嗪的非线性光学系数又在聚合物的基础上进一步大幅度增加,有的增加2～3个数量级.在非取代的聚合物中,聚吡啶各种结构的二阶非线性光学系数均较大;取代聚合物中,单—NH2和—NO2取代的聚并苯,尤其是反式共振结构聚并苯的二位—NH2和五位—NO2取代结构的聚合物二阶非线性光学系数高达3.27×10-27esu,说明这种—NH2和-NO2取代后的聚并苯是一种很好的非线性光学材料.

关键词: 聚并苯, 聚并吡啶, 聚并吡嗪, PM3, 非线性光学

Abstract: Based on the three resonant structures of polybenzene(PAS), Polypyridine(PPY) and Polypyrazine(PPYZ), the nonlinear optical(NLO) coefficients of different conjugate monomer oligmers and substituted polymers were calculated. The results showed that the second-order NLOcoefficient of the polymer rises evidently comparing with that of its monomer. The NLOcoefficients of PAS, PPYand PPYZsubstituted by —NH2 and —NO2 have a remarkable increase based on the polymers, even reach more than two to three order of magnitude. The second-order NLOcoefficients of all kinds of PPYare all large in the unsubstituted polymers. The value β of PASsubstituted by single —NH2 and —NO2, especially the 2 —NH2 and 5 —NO2 substituted trans-resonance structure is as high as 3.27×10-27 esu. It indicates that PASsubstituted by —NH2 and —NO2 is a intriguing candidate of NLOmaterial.

Key words: Ploybenzene(PAS), Polypyridine(PPY), Polypyrazine(PPYZ), PM3, Nonlinear optical property

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