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 .
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2001年第1期43-47,共5页
Acta Physico-Chimica Sinica
基金
国家自然科学基金!29671035
