| M(bpy)2+3(M=Fe,Ru,Os)电子结构与相关性质 |
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| 引用本文： | 郑康成,匡代彬,王菊平,沈勇. M(bpy)2+3(M=Fe,Ru,Os)电子结构与相关性质[J]. 物理化学学报, 2000, 16(7): 608-612. DOI: 10.3866/PKU.WHXB20000707 |
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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： | School of Chemistry and Chemical Engineering,Zhongshan University,Guangzhou 510275 |
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| 摘 要： | 报导了对配合物Ｍ（ｂｐｙ）＾２＋３（Ｍ＝Ｆｅ，Ｒｕ，Ｏｓ）的量子化学密度泛函法研究的结果。Ｂ３ＬＹＰ／ＬａｎＬ２ＤＺ方法与基组的水平上进行计算，探讨Ｍ（ｂｐｙ）＾２＋３电子结构特征及相关性质，特别是中心原子对配合物的配位键长、光谱性质，电荷布局及化学稳定性等的影响规律，为该类配合物的合成，为分析光、电、催化作用机理提供理论参考。
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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 |
| 收稿时间： | 1999-10-12 |
| 修稿时间： | 2000-01-14 |
Electronic Structure and Related Chemical Properties of Complexes M(bpy)2+3(M=Fe,Ru,Os) |
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| Zheng Kang-Cheng,Kuang Dai-Bin,Wang Ju-Ping,Shen Yong. Electronic Structure and Related Chemical Properties of Complexes M(bpy)2+3(M=Fe,Ru,Os)[J]. Acta Physico-Chimica Sinica, 2000, 16(7): 608-612. DOI: 10.3866/PKU.WHXB20000707 |
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| Authors: | Zheng Kang-Cheng Kuang Dai-Bin Wang Ju-Ping Shen Yong |
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| Affiliation: | School of Chemistry and Chemical Engineering,Zhongshan University,Guangzhou 510275 |
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| Abstract: | Theoretical studies on a series of complexes M(bpy)32+ (M=Fe, Ru, Os) are carried out with DFT method at B3LYP/LanL2DZ level .The electronic structure and related chemical properties of complexes M(bpy)32+,in particular, the regularities of the centre atomic effects on coordination bond lengths, spectroscopical properties, atomic net charge populations and the chemical stabilities of M(bpy)32+,have been investigated. The results obtained may be useful as references for the synthesis of the complexes, the mechanism analysis on photochemistry, electrochemistry and catalysis chemistry of the complexes, etc. |
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| Keywords: | 2,2-bipyridine(bpy) Ru(II)bipyriding complex Photochemistry Electrochemistry DFT method |
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