| 配合物[Cu(p-MBA)2(phen)]的合成、晶体结构及量子化学研究 |
| Synthesis, Crystal Structure and Quantum Chemistry of the Complex [Cu(p-MBA)2(phen)] |
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| 摘要: 以醋酸铜、对甲氧基苯甲酸(p-MBA)和邻菲咯啉(phen)为原料在甲醇中反应,合成了一个新的单核铜(Ⅱ)配合物Cu(p-MBA)2(phen)，用元素分析和IR等方法对化合物的结构进行了表征。X-射线单晶衍射表明，配合物属单斜晶系，空间群P2/c，晶胞参数：a=1.265 03(14) nm，b=0.955 88(10) nm，c=1.024 88(12) nm，β=105.723(2)°，V=1.192 9(2) nm3，Z=2，Dc=1.520 g·cm-3，R1[I>2σ(I)]=0.035 6，wR2[I>2σ(I)]=0.078 6。该化合物的晶体是由孤立的分子所组成，四配位的铜(Ⅱ)呈畸变的四面体结构，配合物通过分子间弱的C-H…O氢键和π-π堆积作用形成了二维网状结构。对其结构进行量子化学从头计算，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: 对甲氧基苯甲酸 邻菲咯啉 铜(Ⅱ)配合物 晶体结构 从头计算 |
| 基金项目: |
| Abstract: A novel mononuclear complex Cu(p-MBA)2(phen)(p-MBA=p-methoxybenzoic acid, phen=1,10-phen-anthroline) was synthesized by the reaction of cupric acetate monohydrate with p-MBA and phen in methanol medium. The title complex was characterized by elemental analysis and IR spectra. Its crystal structure was determined by X-ray single crystal diffraction study. The crystal belongs to monoclinic with space group P2/c, a=1.265 03(14) nm, b=0.955 88(10) nm, c=1.024 88(12) nm, β=105.723(2)°, V=1.192 9(2) nm3, Z=2, Dc=1.520 g·cm-3, μ=0.964 mm-1, F(000)=562, R1[I>2σ(I)]=0.035 6, wR2[I>2σ(I)]=0.078 6. In the crystal, the structure consists of discrete molecule containing four-coordinate copper(Ⅱ) in a distorted tetrahedral configuration. Weak intermolecular C-H…O hydrogen bonds and π-π stacking link the molecules into two-dimensional network. The study on the title complex has been performed with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, the orbital energies and composition characters of some frontier molecular orbital have been investigated. CCDC: 684969. |
| Keywords: p-methoxybenzoic acid 1,10-phenanthroline copper(Ⅱ) complex crystal structure ab initio method |
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| 石智强,季宁宁,赵 雪,郑泽宝.配合物[Cu(p-MBA)2(phen)]的合成、晶体结构及量子化学研究[J].无机化学学报,2010,26(2):251-256. |
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