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利用二价铜盐和刚性多齿配体Hdpdapt合成了一种配位化合物[Cu(dpdapt)(cro)].CH3OH(1)(Hdpdapt=N,N′-di(2-pyridyl)-2,4-diamino-6-pheny-1,3,5-triazine,Hcro=CH2=C(Me)COOH)。用X-射线单晶衍射测定了该配合物的晶体结构:配合物属单斜晶系,P21/n空间群,通过反向平行的二聚体进一步组装成一维超分子链。此外,还测定了该配合物的热重性质。使用密度泛函理论(DFT)中的B3LYP方法对配合物1的几何参数进行优化,并解释其配位性质。通过B3LYP理论中NBO对配合物1和配体Hdpdapt的电子结构的分析,证实了配合物中的协同效应。
A coordination compound [Cu (dpdapt) (cro)] was synthesized by using divalent cuprous salt and the rigid polydentate ligand Hdpdapt.CH3OH (1) (Hdpdapt = N, N’-di 4-diamino-6-pheny-1,3,5-triazine, Hcro = CH2 = C (Me) COOH). The crystal structure of the complex was determined by X-ray single crystal diffraction. The complex belongs to the monoclinic space group P21 / n and is further assembled into one-dimensional supramolecular chains by the antiparallel dimers. In addition, the thermogravimetric properties of the complex were also determined. The geometrical parameters of complex 1 were optimized by B3LYP method in density functional theory (DFT), and their coordination properties were explained. The electronic structure of complex 1 and ligand Hdpdapt was analyzed by NBO in B3LYP theory, which confirmed the synergistic effect in the complex.