| Ru(bpy)32+配合物及bpy上双取代基效应的DFT法研究 |
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| 引用本文： | 郑康成,匡代彬,王菊平,沈勇.Ru(bpy)32+配合物及bpy上双取代基效应的DFT法研究[J].化学物理学报(中文版),2000,13(5):551-556. |
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| 作者姓名： | 郑康成 匡代彬 王菊平 沈勇 |
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| 作者单位： | 中山大学化学与化学工程学院，广州 510275
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| 摘 要： | 报道Ru(bpy)32+配合物取代基效应的量子化学密度泛函(DFT)法研究的结果。探讨Ru(bpy)32+的三个配体bpy(2,2′-联二吡啶)被取代基(-NH2,-OH,-NO2)对位双取代后对配合物电子结构及相关性质，如配位键长、光谱性质等的影响规律,为该类配合物的合成及性质分析提供理论参考。
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| 关 键 词： | 2 2′-联吡啶 钌(Ⅱ)联吡啶配合物 光化学 电化学 密度泛函法 |
Studies on Ru(bpy)32+ and Its di-Substituent Effects on the Three bpy with DFT Method |
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| Zheng Kangcheng,Kuang Daibin,Wang Juping,Shen Yong.Studies on Ru(bpy)32+ and Its di-Substituent Effects on the Three bpy with DFT Method[J].化学物理学报(中文版),2000,13(5):551-556. |
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| Authors: | Zheng Kangcheng Kuang Daibin Wang Juping Shen Yong |
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| Abstract: | Thestudieson the complexRu(bpy)32+and its4,4′-di-substitution derivateson three bpy are carried out with DFT method at B3LYP/LanL2DZ level. The regularities of the substituent (-NH2, -OH, -NO2) effects on affecting the electronic structure and its related properties, e.g., the coordination bond lengthsandthespectroscopyproperties, etc., havebeeninvestigated. Theresultsobtainedmaybeuse-ful as references for the synthesis of the complexes, the mechanism analysis on photochemistry, electro-chemistry and catalysis-chemistry 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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