物理化学学报 >> 2001, Vol. 17 >> Issue (01): 43-47.doi: 10.3866/PKU.WHXB20010109

研究论文 上一篇    下一篇

钌联吡啶单配体双取代基效应

郑康成;匡代彬;沈勇;王菊平   

  1. 中山大学化学与化学工程学院, 广州  510275
  • 收稿日期:2000-05-11 修回日期:2000-07-24 发布日期:2001-01-15
  • 通讯作者: 郑康成 E-mail:ceszkc@zsu.edu.cn

Ru(bpy)2+3 and its Di-substituted Effects of the One bpy

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

  1. School of Chemistry and Chemical Engineering, Zhongshan University,Guangzhou 510275
  • Received:2000-05-11 Revised:2000-07-24 Published:2001-01-15
  • Contact: Zheng Kang-Cheng E-mail:ceszkc@zsu.edu.cn

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.

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

Abstract: Studies on the complex and its 4,4′disubstituted derivates 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.

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