| 以邻氯苯甲酸及联吡啶为配体的双核铜配合物的水热合成、晶体结构及量子化学研究 |
| Hydrothermal Synthesis, Crystal Structure and Quantum Chemistry of a Binuclear Copper Complex with 2,2′-bipy and o-CBA |
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| 摘要: 以醋酸铜、邻氯苯甲酸(o-CBA)和2，2′-联吡啶(2，2′-bipy)为原料在甲醇水介质中通过水热反应，合成了1个新的五配位的双核铜(Ⅱ)配合物[Cu(o-CBA)2(2，2′-bipy)]2，用元素分析、红外光谱和热重分析对配合物进行了表征。X-射线单晶衍射表明，配合物属正交晶系，空间群Pbca，晶胞参数：a=2.046 0(4) nm，b=1.006 5(2) nm，c=2.160 1(4) nm，V=4.448 3(15) nm3，Z=4，Dc=1.585 g·cm-3，R1(I>2σ(I))=0.038 6，wR2(I>2σ(I))=0.080 2。配合物中2个铜(Ⅱ)离子通过2个桥连邻氯苯甲酸配体形成了1个双核结构，Cu(1)… Cu(1A)距离为0.343 27(8) nm。配合物中每个铜(Ⅱ)离子均分别与来自1个2，2′-bipy的2个氮原子和3个邻氯苯甲酸根的3个氧原子配位，形成变形的四方锥结构。该配合物通过分子间弱的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(o-CBA)2(2，2′-bipy)]结构单元进行了量子化学计算。 |
| 关键词: 邻氯苯甲酸 2，2′-联吡啶 双核铜(Ⅱ)配合物 晶体结构 量子化学计算 |
| 基金项目: |
| Abstract: A new binuclear copper(Ⅱ) complex [Cu(o-CBA)2(2,2′-bipy)]2(o-CBA=o-chlorobenzoic acid, 2,2′-bipy=2,2′-bipyridine) was hydrothermally synthesized by the reaction of cupric acetate monohydrate with o-CBA and 2,2′-bipy in the solvent mixture of methanol and water. The tiltle complex was characterized by elemental analysis, IR spectra and TG. Its crystal structure was determined by X-ray single crystal diffraction study. The crystal belongs to orthorhombic with space group Pbca, a=2.046 0(4) nm, b=1.006 5(2) nm, c=2.160 1(4) nm, V=4.448 3(15) nm3, Z=4, Dc=1.585 g·cm-3, R1(I>2σ(I))=0.038 6 and wR2(I>2σ(I))=0.080 2. The crystal structure shows that two neighboring copper(Ⅱ) ions are linked together by two bridging o-chlorobenzoic acid, forming a binuclear structure. The Cu(1)…Cu(1A) bond distance is 0.343 27(8) nm. Each copper(Ⅱ) ion is coordinated with two nitrogen atoms from one 2,2′-bipy and three oxygen atoms from three o-CBA, forming a distorted square-pyramidal configuration. Weak intermolecular C-H…O hydrogen bonds and C-H…π interactions link the complex into one-dimensional chain. The quantum chemistry calculation on the [Cu(o-CBA)2(2,2′-bipy)] has been performed by means of G03W package and taking 6-31G basis set. CCDC: 803847. |
| Keywords: o-chlorobenzoic 2,2′-bipyridine binuclear copper(Ⅱ) complex crystal structure quantum chemistry calculation |
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| 石智强,季宁宁,何国芳,韩银锋.以邻氯苯甲酸及联吡啶为配体的双核铜配合物的水热合成、晶体结构及量子化学研究[J].无机化学学报,2011,27(8):1507-1512. |
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