【摘要】 运用Caussian94W量子化学程序包，采用LanL2DZ基组，对草酰胺桥联双核铜配合物Cu2（oxen）（SCN）2［H2oxen＝N，N’－二－（2－胺乙基）草酰胺］顺、反构型及其单、三重态的电子组态进行从头算研究，探讨其配合物的稳定性、分子轨道能量、原子净电荷布居规律以及电子结构特征等。结果表明：在Cu2（oxen）（SCN）2分子的4种可能的构型与组态中，最稳定的是反式三重态构型，其原因是该构型的中心对称性有利于电子云的均匀分布，从而使trans－式分子轨道能量比cis－式相应的分子轨道能量低。结果还表明：草酸胺分子的桥联作用大体上没有改变Cu原子的自旋布居，但却起着传递自旋电子的重要作用，计算结果与实验规律相符。更多还原

【Abstract】 The investigation of the ets-trans conformations and the singlet and triplet electronicconfigurations of the oxamidato-bridged binuclear copper(Ⅱ) complex Cu2 (oxen) (SCN)2[H2oxen=N, N’-bis(2-aminoethyl) oxamide] was camed out with ah initio calculation bymeans of Gaussian 94W package and taking LanL2DZ basis set. The stability of the binuclearunit, the energies of the molecular orbitals, the population regularity of the atomic net chargesand the characteristic of the electronic structure, etc., were described and discussed. It has beenindicated from the calctilations that the triplet electronic configuration of the complex withoxamidate in trans-conformation, i. e., trans-Cu2L (T) is more stable in four possibleconformations and configurations of the complex. It may be explained that the centric symmetryof the comPlex is advantageous to the averaging populations of the electron cloud and thenleads to the molecular orbital energies of trans-Cu2L lower than the corresponding orbital energies of cis-Cu2L. The results also show that the bridging effect of oxamidate does notchange mainly the spin populations of Cu atoms, but it plays an important role in transferingspin electron. The calculation results are agreeing with the experimental regularlies更多还原