| 席夫碱衍生物二阶非线性光学性质的理论研究 |
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| 引用本文： | 王丽芝,祁烁,母继荣,武忠伟,成泰民.席夫碱衍生物二阶非线性光学性质的理论研究[J].辽宁师范大学学报(自然科学版),2009,32(1):44-46. |
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| 作者姓名： | 王丽芝 祁烁 母继荣 武忠伟 成泰民 |
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| 作者单位： | 1. 沈阳化工学院,数理系,辽宁,沈阳,110142
2. 哈尔滨工业大学,物理系,黑龙江,哈尔滨,150001 |
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| 基金项目： | 国家自然科学基金，辽宁省教育厅科学技术研究项目 |
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| 摘 要： | 以量子化学半经验方法AM1优化构型为基础,利用ZINDO/CI方法研究了两种带有不同取代基的席夫碱分子的电子光谱,同时利用ZINDO/CI-SOS程序计算了它们的二阶非线性光学系数β值,从而探索分子结构与电子光谱及非线性光学性质的关系.理论计算结果表明：在给体受体基团嵌入席夫碱后,其二阶非线性光学系数增大.与席夫碱共轭分子的比较表明,引入给体受体基团的体系有很好的二阶非线性光学性质,可能成为较好的光学材料.
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| 关 键 词： | 席夫碱分子 量子化学计算 二阶非线性光学 |
Thereotical reseach on second-order optic properties of Schiff bases molecules |
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| WANG Li-zhi,QI Shuo,MU Ji-rong,WU Zhong-wei,CHENG Tai-min.Thereotical reseach on second-order optic properties of Schiff bases molecules[J].Journal of Liaoning Normal University(Natural Science Edition),2009,32(1):44-46. |
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| Authors: | WANG Li-zhi QI Shuo MU Ji-rong WU Zhong-wei CHENG Tai-min |
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| Institution: | WANG Li-zhi , QI Shuo , MU Ji-rong , WU Zhong-wei , CHENG Tai-min (1. Department of Mathematics and Physics, Shenyang Institute of Chemical Technology, Shenyang 110142, China; 2. Department of Physics, Harbin Institute of Technology, Harbin 150001, China) |
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| Abstract: | On the basis of geometry optimized by quantum chemical AM1 method, electronic spectrum of two salen-type Schiff bases molecules was discussed by ZINDO/CI method. The second-order optical susceptibilitg coefficent/3 of two salen-type Schiff bases was calculated by ZINDO/CI-SOS program. Theoretical calculation shows that donor-acceptor substituted salen-type Schiff bases possesses better nonlinear optical property and can be used to aid in the design of dyes with a nice optical material. |
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| Keywords: | Schiff bases molecules second-order optics quantum chemical method |
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