草酰胺桥联双核铜配合物结构单元的从头算

Ab Initio Calculation on Oxamidato bridged Binuclear Copper(II) Complex as Structural Unit 

运用Gaussian 94W量子化学程序包 ,采用LanL2DZ基组 ,对草酰胺桥联双核铜配 (聚 )合物结构单元Cu2 (oxen) (OH) 2 [H2 oxen =N ,N' 二 ( 2 胺乙基 )草酰胺 ](包括顺、反构型及其单、三重态电子组态 )进行从头算研究 ,探讨该配合物结构单元的稳定性 ,并从电荷布居及分子轨道组成等电子结构特征分析这种配合物反式三重态比较稳定的原因 .计算结果与实验规律相符合 .

The investigation of the cis trans conformations and their singlet and triplet electronic configurations of the oxamidato bridged binuclear copper(II) complex unit Cu 2(oxen)(OH) 2 [H 2oxen=N,N′ bis(2 aminoethyl ) oxamide ] has been carried out from ab initio calculation by using Gaussian 94W package and taking LanL2DZ basis set. The stabilities of the cis trans conformations and the S T configurations of the structural unit were discussed. It is indicated from the calculations that the triplet electronic configuration of the complex unit in trans conformation is more stable.The reasons were analysed from the characteristics of its electronic structure, e.g .,the population regularities of the charges and the compositions of the molecular orbitals .The results are in agreement with experimental regularities satisfactorily.