| 对硝基二苯乙炔系列衍生物的二阶非线性光学性质的理论研究 |
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| 引用本文： | 付伟,封继康,任爱民,崔勐,孙秀云,李耀先.对硝基二苯乙炔系列衍生物的二阶非线性光学性质的理论研究[J].高等学校化学学报,1999,20(9):1424-1428. |
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| 作者姓名： | 付伟 封继康 任爱民 崔勐 孙秀云 李耀先 |
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| 作者单位： | 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;
2. 吉林大学超分子结构及港学开放实验室, 化学系, 长春 130023 |
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| 基金项目： | 国家自然科学基金!29890210，29573104，教育部博士点基金 |
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| 摘 要： | 在ZINDO方法基础上,按完全态求和(SOS)公式编制了计算分子二阶非线性光学系数βijk和βμ的程序,研究了对硝基二苯乙炔系列衍生物的结构和非线性光学性质,考察了分子共轭链长和给电子基团对βμ的影响.结果表明,对硝基二苯乙炔系列衍生物上连有推电子基团有利于增大二阶光学非线性,扩大共轭范围也有利于增大二阶光学非线性,但对透明性则影响不大.
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| 关 键 词： | 对硝基二苯乙炔系列衍生物 二阶非线性光学系数 ZINDO-SOS |
| 收稿时间： | 1998-11-24 |
A Theoretical Studies on Nonlinear Second-order Optical Properties of p-Nitrobis(phenylethynyl)benzene Series Derivatives |
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| FU Wei,FENG Ji-Kang,REN Ai-min,CUI Meng,SUN Xiu-Yun,LI Yao-Xian.A Theoretical Studies on Nonlinear Second-order Optical Properties of p-Nitrobis(phenylethynyl)benzene Series Derivatives[J].Chemical Research In Chinese Universities,1999,20(9):1424-1428. |
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| Authors: | FU Wei FENG Ji-Kang REN Ai-min CUI Meng SUN Xiu-Yun LI Yao-Xian |
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| Institution: | 1. Institute of Theoretical Chemistry, National Laboratory of Theoretical and Computational Chemisiry Jilin University, Changchun 130023, China;
2. Key Laboratory for Supramolecular Structure and Spectroscopy, Department of Chemistry, Jilin University, Changchun 130023, China |
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| Abstract: | On the basis 0f ZINDO methods, according t0 the sum-over-states expression, wedevised the program for the calculati0n of the nonlinear sec0nd-order optical susceptibilitiesP,j* and g# of molecules, and studied the structures and nonlinear optical properties of p-nitrobis(phenylethynyl)benzene series derivatives. The influence of the molecular conjugatedchain lengths, and the d0n0r to g. was examined. lt is c0ncluded that the donor substitutedon p-nitr0 bis(phenylethynyl)benzene series derivatives facilitates the n0nlinear second-orderoptical susceptibility. Extending the c0njugated area, the nonlinear second-order optical sus-ceptibility increases too, but the transparency has not been greatly influenced. |
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| Keywords: | ZINDO-SOS |
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