| 噻唑衍生物电子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： | 谭回,马小华,梁然,艾希成,孙萌涛,张建平.噻唑衍生物电子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,2010,31(2):357-360. |
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| 作者姓名： | 谭回 马小华 梁然 艾希成 孙萌涛 张建平 |
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| 作者单位： | 1. 中国人民大学化学系, 北京 100872;
2. 北京大学化学与分子工程学院, 北京 100871;
3. 北京凝聚态物理国家实验室, 中国科学院物理研究所, 北京 100190 |
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| 基金项目： | 国家自然科学基金(批准号:20703067)资助 |
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| 摘 要： | 采用量子化学密度泛函方法(DFT)在B3LYP/6-31G(d)水平上对有机二阶非线性光学生色团(E)-2-(5-(4-(双(4-甲氧苯基)氨基)苯乙烯基)噻唑-5)三氰乙烯(TPA-Ti2-TCV)(1)和(E)-2-(5-(4-(双(4-甲氧苯基)氨基)苯乙烯基)噻唑-2)三氰乙烯(TPA-Ti5-TCV)(2)进行几何构型的完全优化, 在优化所得构型的基础上, 采用含时密度泛函方法(TDDFT)在6-31G(d)基组水平上计算了电子吸收光谱的跃迁性质. 再采用有限场法(FF)在B3LYP/6-31G(d)水平上计算了分子的一阶超极化率β. 计算结果表明, 三芳胺在噻唑环上取代C5比取代C2有更大的一阶超极化率, 这是由于噻唑的区域化学性导致ΔEHOMO-LUMO(TPA-Ti2-TCV)比ΔEHOMO-LUMO(TPA-Ti5-TCV)大很多造成的.
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| 关 键 词： | 噻唑 电子吸收光谱 一阶超极化率 密度泛函理论 |
| 收稿时间： | 2009-04-02 |
Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives |
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| TAN Hui,MA Xiao-Hua,LIANG Ran,AI Xi-Cheng,SUN Meng-Tao,ZHANG Jian-Ping.Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives[J].Chemical Research In Chinese Universities,2010,31(2):357-360. |
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| Authors: | TAN Hui MA Xiao-Hua LIANG Ran AI Xi-Cheng SUN Meng-Tao ZHANG Jian-Ping |
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| Institution: | 1. Department of Chemistry, Renmin University of China, Beijing 100872, China;
2. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China;
3. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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| Abstract: | Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level.Their calculated results are in accordance with the related experiments very well.The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level.The result indicated that the chromophore(E)-2-(5-(4-(bis(4-methoxyphenyl)amino)styryl)thiazol-2-yl)ethene-1,1,2-tricarbonitrile(TPA-Ti5-TCV) had a larger hyperpolarizability,which w... |
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| Keywords: | Thiazole Electron absorption spectrum First-order hyperpolarizability Density functional theory |
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