Ru(bpy)_(3)^(2+)配合物及bpy上双取代基效应的DFT法研究  

Studies on Ru(bpy)_(3)^(2+)and Its di-Substituent Effects on the Three bpy with DFT Method

作　　者：郑康成[1] 匡代彬[1] 王菊平[1] 沈勇[1] 

机构地区：[1]中山大学化学与化学工程学院,广州510275

出　　处：《Chinese Journal of Chemical Physics》2000年第5期551-556,共6页化学物理学报（英文）

基　　金：国家自然科学基金资助项目

摘　　要：报道Ru(bpy) 3 2 + 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) 3 2 + 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 。The studies on the complex Ru(bpy) 3 2+ and its 4,4′-di-substitution derivates on three bpy are carried out with DFT method at B3LYP/LanL2DZ level. The regularities of the substituent (-NH 2, -OH, -NO 2) effects 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 and catalysis-chemistry of the complexes, etc.

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 

分 类 号：O641.121[理学—物理化学]