摘要
用量子化学从头算方法,在ROB3LYP/LANL2MB水平上,对单核配合物C18H12CuN4O2进行了理论计算,优化得到了该配合物的平衡几何构型,并计算了它的谐振动频率.结果表明:该配合物分子是可以稳定存在的,电子自旋布居主要集中在Cu原子及配体原子上,Cu原子和配体原子的自旋布居符号相同,说明体系中存在较强的自旋离域效应.体系的前沿轨道主要由Cu原子的d轨道和配体原子的p轨道组成,这种组成有利于配体与磁中心之间的电子转移.计算结果与实验符合得较好.
A Mononuclear complex , C18H12CuN4O2 has been carried out with Ab Initio calculation at ROB3LYP/LANL2MBlevel, the equilibrium geometry of the complex was optimized and the harmonic vibrational frequencies were calculated . Results show that the complex can remain stable. The spin populations of electrons are predominantly located on the Cu atom and ligand.The spin populationon the Cu atom and ligand have the same signs, there is a strong effect of spin delocalization in the complex.The frontier orbitals are mainly composed of dlike orbials of Cu atom and plike orbials of ligand. This constitution of the frontier orbitals favors the electron transter between the ligand and the magnetic center. These results are in good agreement with the results obtained from experiment.
出处
《化学研究》
CAS
2003年第1期23-26,共4页
Chemical Research
