高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (3): 467.

• 研究论文 • 上一篇    下一篇

硝基取代亚酞菁衍生物的电子光谱和非线性光学性质的理论研究

杨彦杰, 苏忠民   

  1. 东北师范大学化学学院功能材料化学研究所, 长春 130024
  • 收稿日期:2004-11-02 出版日期:2005-03-10 发布日期:2005-03-10
  • 通讯作者: 苏忠民(1960年出生),男,教授,博士生导师,从事量子化学和功能材料研究.E-mail:zmsu@nenu.edu.cn E-mail:zmsu@nenu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20162005,2024300);2000年《跨世纪优秀人才培养计划》基金资助.

Theoretical Study on Electronic Spetra and Nonlinear Optical Properties of Subphthalocyanines Substituted by NO2 Groups

YANG Yan-Jie, SU Zhong-Min   

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2004-11-02 Online:2005-03-10 Published:2005-03-10

PDF (PC)

被引次数

10

摘要： 在AM1方法优化的几何结构基础上,用INDO/CI-SOS方法深入探讨亚酞菁(C24H12B1Cl1N6)的硝基取代对体系的电子光谱和二阶非线性光学性质的影响.结果表明,吸电子取代基和取代基的共轭链的增长对亚酞菁的分子结构和电子光谱的最大吸收峰影响很小,但对非线性光学性质都有较大影响,随着共轭链的增长,二阶非线性光学系数大幅度增强.未被取代的亚酞菁的β0计算值与实验值十分相符,分别为-0.73×10-28和-0.70×10-28esu,共轭链最长的硝基取代化合物β0值增大到-1.47×10-28esu,增加约近1倍.

关键词: 亚酞菁, 电子光谱, 非线性光学性质, INDO/CI

Abstract: Based on the geometries optimized via AM1 method, the effects of the peripheral NO2 group substituents of subphthalocyanine(C24H12B1Cl1N6) on the electronic spectra and second order nonlinear optical properties were observed by using INDO/CI-SOS method. The results show that the strong electron-withdrawing groups and the increased length of conjugated chain have the less effect on the structure and the maximum absorption wavelength, but have the more effect on the second order nonlinear optical properties. With increasing of the length of conjugated chain, the β value increases much. The calculated β0 value of the unsubstituted subphthalocyanine agrees well which the experimental result, they are -0.73×10-28 and -0.70×10-28 esu, respectively. The β0 of the studied compound with the longest conjugated chain increases one order of magnitude, -1.47×10-28 esu, in contrast to that of the unsubstituted subphthalocyanine.

Key words: Subphthalocyanine, Electronic spectrum, Nonlinear optical property, INDO/CI

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