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  

Theoretical Study on Electronic Spetra and Nonlinear Optical Properties of Subphthalocyanines Substituted by NO_2 Groups

作　　者：杨彦杰[1] 苏忠民[1] 

机构地区：[1]东北师范大学化学学院功能材料化学研究所,长春130024

出　　处：《高等学校化学学报》2005年第3期467-470,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 162 0 0 5 ;2 0 2 43 0 0 );2 0 0 0年<跨世纪优秀人才培养计划>基金资助 .

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 (C2 4 H1 2 B1 Cl1 N6 )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× 1 0 - 2 8和 -0 .70× 1 0 - 2 8esu,共轭链最长的硝基取代化合物 β0 值增大到 -1 .47× 1 0 - 2 8esu,增加约近1倍 .Based on the geometries optimized via AM1 method, the effects of the peripheral NO_2 group substituents of subphthalocyanine(C_ 24H_ 12B_1Cl_1N_6) 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 β_0 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 β_0 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.

关 键 词：亚酞菁 电子光谱 非线性光学性质 INDO/CI 

分 类 号：O641[理学—物理化学]