水热条件下,合成了一个新的单核铜(Ⅱ)配合物[Cu(TFBA)(2,2'-bipy)(H2O)2](TFBA)(HTFBA=2,3,4,5-四氟苯甲酸,2,2'-bipy=2,2'-联吡啶),并通过元素分析、红外光谱,热重分析和X-射线单晶衍射对其进行了表征.铜(Ⅱ)分别与来自1个2,2'-bipy的2个氮原子、1个2,3,4,5-四氟苯甲酸根的1个氧原子和2个水分子中的2个氧原子配位,形成变形的四方锥的配位构型.配合物通过强的O-H…O氢键作用形成了二聚体结构,该二聚体又通过分子间弱的C-H…O氢键和C-H…π作用形成了一维链状结构.对配合物中[Cu(TFBA)(2,2'-bipy)(H2O)2]+进行了量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征.%The title complex [Cu(TFBA)(2,2'-bipy)(H2O)2](TFBA) (HTFBA=2,3,4,5-tetrafluorobenzoic acid,2,2'-bipy=2,2'-bipyridine) was hydrothermally synthesized by the reaction of cupric acetate monohydrate with HTFBA and 2,2'-bipy in the solvent mixture of methanol and water.It was characterized by elemental analysis,IR spectra,TG and X-ray single crystal diffraction.The copper(Ⅱ) ion is five-coordinated with two nitrogen atoms from one 2,2'-bipy,one oxygen atom from one TFBA and two water oxygen atoms,forming a distorted squarepyramidal configuration.A dimer structure was formed by strong O-H…O hydrogen bonds.Weak intermolecular C-H… O hydrogen bonds and C-H… π stacking interactions further link the dimer into one-dimensional chain.Furthermore,Density functional theory (DFT) calculations of the structures,stabilities,orbital energies,composition characteristies of some frontier molecular orbitals and Mulliken charge distributions of the [Cu(TFBA)(2,2'-bipy)(H2O)2]+ cation were performed by means of Gaussian 03W package and taking B3LYP/ lanl2dz basis set.CCDC:848788.
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