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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.
The quantum chemistry ab initio method was used to calculate the equilibrium geometry of the complex C18H12CuN4O2 at the ROB3LYP / LANL2MB level, and its harmonic vibrational frequency was calculated. The results show that the The complex molecules can exist stably. The electronic spin population mainly concentrates on the Cu atoms and ligand atoms. The Cu atoms and the ligand atoms have the same spinning dwelling symbols, indicating that there is a strong spin-off region in the system Effect.The frontier orbital of the system consists mainly of the d orbital of the Cu atom and the p-orbital of the ligand atom, which facilitates the electron transfer between the ligand and the magnetic center.The calculated results are in good agreement with the experiment.