| 取代吡啶系列分子的光谱和二阶非线性光学性质的理论研究 |
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| 引用本文： | 张锁秦,封继康,任爱民,苏忠民.取代吡啶系列分子的光谱和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(11):1754-1758. |
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| 作者姓名： | 张锁秦 封继康 任爱民 苏忠民 |
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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, 超分子结构及谱学开放实验室, 长春 130023;
2. 吉林大学化学系, 长春 130023;
3. 东北师范大学化学系, 长春 130024 |
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| 基金项目： | 国家自然科学基金，高等学校博士点专项基金 |
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| 摘 要： | 采用AM1方法优化分子构型,用ZINDO方法研究了氨基、硝基取代的吡啶系列分子的电子光谱,并在此基础上用自编程序计算了这些分子的二阶非线性光学系数,对取代吡啶系列分子的二阶非线性光学系数的影响因素进行了探讨,并在微观上给予了解释。
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| 关 键 词： | 取代吡啶 UV谱 二阶非线性光学系数 ZINDO-SOS |
| 收稿时间： | 1999-01-08 |
A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of Amino- and Nitro-substituted Pyridine Derivatives |
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| ZHANG Suo-Qin,FENG Ji-Kang,REN Ai-min,SU Zhong-Min.A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of Amino- and Nitro-substituted Pyridine Derivatives[J].Chemical Research In Chinese Universities,1999,20(11):1754-1758. |
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| Authors: | ZHANG Suo-Qin FENG Ji-Kang REN Ai-min SU Zhong-Min |
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| Institution: | 1. National Key Laboratory of Theoretical and Computational Chemistry, Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University, Changchun 130023, China;
2. Department of Chemistry, Jilin University, Changchun 130023, China;
3. Department of Chemistry, Northeast Normal University, Changchun 130023, China |
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| Abstract: | On the basis of ZINDO methods, according to the sum-over-states(SOS) formula, the program for the calculation of nonlinear second-order optical susceptibilities βijkand βμ has been devised. The structures and nonlinear second-order optical properties of pyridine and pyridine derivatives have been studied. It is concluded that the substitutes have a great influence on the nonlinear second order optical properties of pyridine derivatives. The calculated results have been explained micromechanically. |
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| Keywords: | ZINDO-SOS |
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