M(bpy)_3^(2+)(M=Fe,Ru,Os)电子结构与相关性质

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

报导了对配合物M(bpy)2 +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.

The oretical studies on a series of complexes M(bpy)2+(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)2+,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)2+,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.lectronicStruc