摘要
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
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2000年第7期608-612,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
关键词
钌(Ⅱ)联吡啶配合物
光化学
密度泛函法
bipyridine(bpy), Ru(II) bipyridine complex, Photochemistry, Electrochemistry, DFT method