| 钌联吡啶单配体双取代基效应 |
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| 引用本文： | 郑康成,匡代彬,沈勇,王菊平.钌联吡啶单配体双取代基效应[J].物理化学学报,2001,17(1):43-47. |
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| 作者姓名： | 郑康成 匡代彬 沈勇 王菊平 |
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| 作者单位： | School of Chemistry and Chemical Engineering, Zhongshan University,Guangzhou 510275 |
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| 基金项目： | 国家自然科学基金资助项目（29671035） |
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| 摘 要： | 对钌联吡啶配合物及其单配体的4,4′ 双取代衍生物， 用量子化学密度泛函(DFT)方法在B3LYP/LanL2DZ水平上进行计算.探讨一些强的推电子基团(如－OCH3)和强的拉电子基团(如－NO2)的取代基效应对配合物的电子结构与相关性质，如配位键长、光谱性质等的影响规律，为该类配合物的合成，光、电、催化和生化作用机理分析提供理论参考.
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| 关 键 词： | 2 2′-联吡啶衍生物 钌(II)联吡啶配合物 光化学 电化学 密度泛函法 |
| 收稿时间： | 2000-05-11 |
| 修稿时间： | 2000年5月11日 |
Ru(bpy)3 +and its
Di-substituted Effects of the One bpy |
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| Zheng Kang- Cheng Kuang Dai- Bin Shen Yong Wang Ju- Ping.Ru(bpy)3 +and its
Di-substituted Effects of the One bpy[J].Acta Physico-Chimica Sinica,2001,17(1):43-47. |
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| Authors: | Zheng Kang- Cheng Kuang Dai- Bin Shen Yong Wang Ju- Ping |
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| Institution: | School of Chemistry and Chemical Engineering, Zhongshan University,Guangzhou 510275 |
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| Abstract: | Studies on the complex Ru(bpy)2+3] and its 4,4′-di-substitutedderivates on one bpy are carried out by using DFT method at B3LYP/LanL2DZ level. The regularities of the substituent effects of stronger electron-pushing group (－OCH3)and stronger electron-drawing group (－NO2) on affecting the electronic structure and its related properties, e.g., the coordination bond lengths and the spectroscopy properties, etc., have been investigated. The results obtained may be useful as references for the synthesis of the complexes, the mechanism analysis on photochemistry , electrochemistry, catalysis-chemistry and biochemistry of the complexes , etc. |
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| Keywords: | 2 2′-bipyridine(bpy) Ru(II) bipyridine complex Photochemistry Electrochemistry DFT method |
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