物理化学学报 >> 2000, Vol. 16 >> Issue (07): 608-612.doi: 10.3866/PKU.WHXB20000707

研究论文 上一篇    下一篇

M(bpy)2+3(M=Fe,Ru,Os)电子结构与相关性质

郑康成, 匡代彬, 王菊平, 沈勇   

  1. 中山大学化学与化学工程学院，广州 510275
  • 收稿日期:1999-10-12 修回日期:2000-01-14 发布日期:2000-07-15
  • 通讯作者: 郑康成 E-mail:ceszkc@zsu.edu.cn

Electronic Structure and Related Chemical Properties of Complexes M(bpy)2+3(M=Fe,Ru,Os)

Zheng Kang-Cheng, Kuang Dai-Bin, Wang Ju-Ping, Shen Yong   

  1. School of Chemistry and Chemical Engineering,Zhongshan University,Guangzhou 510275
  • Received:1999-10-12 Revised:2000-01-14 Published:2000-07-15
  • Contact: Zheng Kang-Cheng E-mail:ceszkc@zsu.edu.cn

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摘要：

报导了对配合物M(bpy)32+ (M=Fe, Ru, Os)的量子化学密度泛函(DFT)法研究的结果. 在B3LYP/LanL2DZ方法与基组的水平上进行计算 ,探讨M(bpy)32 +的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、电荷布居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.

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

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.

Key words: 2,2-bipyridine(bpy), Ru(II)bipyriding complex, Photochemistry, Electrochemistry, DFT method