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.
基金
国家自然科学基金资助项目
