| 以四氟苯甲酸根及联吡啶为配体的铜配合物的合成、晶体结构及量子化学研究(英文) |
| Hydrothermal Synthesis, Crystal Structure and Quantum Chemistry of Cu(Ⅱ) Complex with Tetrafluorobenzoate and Bipyridine |
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| 摘要: 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。 |
| 关键词: 2，3，4，5-四氟苯甲酸 2，2′-联吡啶 铜(Ⅱ)配合物 晶体结构 从头计算 |
| 基金项目: |
| Abstract: 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 square-pyramidal 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. |
| Keywords: 2,3,4,5-tetrafluorobenzoic acid 2,2′-bipyridine copper(Ⅱ) complex crystal structure ab initio method |
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| 石智强,季宁宁,何国芳,郑和根.以四氟苯甲酸根及联吡啶为配体的铜配合物的合成、晶体结构及量子化学研究(英文)[J].无机化学学报,2012,28(6):1279-1285. |
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