N,N′-双(3-羧基水杨醛叉缩胺乙基)草酰胺Cu(Ⅱ)-Co(Ⅱ)异双核配合物的密度泛函研究

DFT study on heterobinuclear Cu(Ⅱ)-Co(Ⅱ) complex of N,N′-bis(3-carboxyl salicyl aminal ethylene) oxalamide

用密度泛函方法,在ROB3LYP/SDD//ROB3LYP/LANL2MB水平上,对Cu(Ⅱ)-Co(Ⅱ)异双核配合物进行了理论计算,优化得到了它的单、三重态的平衡几何构型,计算了它们的谐振动频率.结果表明:该配合物分子的三重态比单重态稳定,电子自旋布居高度集中在Cu和Co原子上,体系中存在较弱的自旋离域效应.体系的前线分子轨道主要由Cu和Co原子的d轨道和配体原子的p轨道构成,这种构成有利于配体原子与Cu、Co原子之间的电子转移.期望这些研究为这类配合物的合成及分子组装分析研究提供理论参考.

A heterobinuclear Cu（ Ⅱ ） - Co（Ⅱ ） complex has been carried out with density functional theory （DFT） calculations at ROB3LYP/SDD//ROB3LYP/LANL2MB level. The equilibrium geometries in singlet and triplet configurations of the complex were optimized and the harmonic vibrational frequencies were calculated. The results show that the triplet electronic configurations of the complex is more stable than the singlet one. There is a weak effect of spin delocalization in the Complex. The frontier orbits are mainly composed of d-like orbits of Cu atom, Co atom and p-like orbits of ligand. This constitution of the frontier orbits favors the electron transfer among Cu atom, Co atom and the ligand. It is hoped that some results obtained may be useful as theoretical references for synthesis of the complex and the molecular assembly analysis.