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采用LanL2DZ基组 ,对N,N′ 双(2 苯甲酸根)草酰胺桥联双核镍配合物Ni(obbz)Ni(H2O)4 进行从头计算研究 ,探讨该配合物单、三重态的电子组态的稳定性、电子结构特征及电子自旋布居规律等。计算结果表明 ,该配合物分子的三重态比单重态稳定 ,因此 ,该配合物择型于三重态的电子组态。电子自旋主要布居于八面体环境的Ni(1)中心上 ,而处于四方配位环境的Ni(2)中心则没有发现电子自旋布居。同时 ,Ni(2)中心主要参与的分子轨道都处于低能区 ,表明Ni(2)中心的配位是相当稳定的 ,这与实验规律相符。
The LanL2DZ basic group was used to study the ab initio calculations of N, N ’bis (2-benzoate) oxalate bridged binuclear nickel complex Ni (obbz) Ni (H2O) 4. The stability of state, the electronic structure and the law of electron spin population. The calculated results show that the triplet state of the complex is more stable than that of the singlet state. Therefore, the complex is selective to the triplet state. The electron spin mainly lives on the Ni (1) center of the octahedral environment, but no electron spin population is found in the Ni (2) center in the tetragonal coordination environment. At the same time, the main participating molecular orbitals of the Ni (2) center are in the low energy region, indicating that the coordination of the Ni (2) center is quite stable, which is consistent with the experimental rule.