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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。
A new mononuclear copper (Ⅱ) complex [Cu (TFBA) (2,2’-bipy) (H2O) 2] (TFBA) was synthesized under hydrothermal conditions (HTFBA = 2,3,4,5- 2,2’-bipy = 2,2’-bipyridine) was synthesized and characterized by elemental analysis, IR, TG and X-ray single crystal diffraction. Copper (II) is reacted with two nitrogen atoms from one 2,2’-bipy, one oxygen atom from one 2,3,4,5-tetrafluorobenzoate, and two from two water molecules Oxygen atoms coordinate to form a deformed tetragonal cone configuration. The complex forms a dimeric structure by a strong O-H ... O hydrogen bond, which in turn forms a one-dimensional chain structure by weak C-H ... O hydrogen bonds and C-H ... π intermolecular bonds. Quantitative chemical ab initio calculations of [Cu (TFBA) (2,2’-bipy) (H2O) 2] + in the complex have been carried out to investigate the stability of the complex, molecular orbital energies, and the compositional characteristics of some frontier molecular orbital.