| 配合物[Co(p-MBA)2(phen)(H2O)]·(p-MBA)的水热合成、晶体结构及量子化学研究 |
| Hydrothermal Synthesis, Crystal Structure and Quantum Chemistry of the Complex [Co(p-MBA)2(phen)(H2O)]·(p-MBA) |
|
| 摘要: 通过水热反应，合成了一个新的单核钴(Ⅱ)配合物[Co(p-MBA)2(phen)(H2O)]·(p-MBA)，用元素分析和红外光谱对配合物进行了表征。X-射线单晶衍射表明，配合物属三斜晶系，空间群P1，晶胞参数：a=1.065 88(8) nm，b=1.128 73(8) nm，c=16.118 1(13) nm，α=76.989 0(10)°，β=71.228 0(10)°，γ=63.683 0(10)°，V=1.637 9(2) nm3，Z=2，Dc=1.443 g·cm-3，R1[I>2σ(I)]=0.044 4，wR2[I>2σ(I)]=0.088 1。钴(Ⅱ)分别与来自1个邻菲咯啉的2个氮原子、2个对甲基苯甲酸根的3个氧原子和1个水分子中的1个氧原子配位，形成变形的八面体结构。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氢键作用形成了一维链状结构。对配合物中[Co(p-MBA)(phen)(H2O)2]结构单元进行了量子化学从头计算。 |
| 关键词: 对甲氧基苯甲酸 邻菲咯啉 钴(Ⅱ)配合物 晶体结构 从头计算 |
| 基金项目: |
| Abstract: The tiltle complex [Co(p-MBA)2(phen)(H2O)]·(p-MBA) (p-MBA=p-methoxybenzoic acid, phen=1,10-phenanthroline) was hydrothermally synthesized and characterized by elemental analysis and IR spectra. Its crystal structure was determined by X-ray single crystal diffraction study. The crystal belongs to triclinic with space group P1, a=1.065 88(8) nm, b=1.128 73(8) nm, c=16.118 1(13) nm, α=76.989 0(10)°, β=71.228 0(10)°, γ=63.683 0(10)°, V=1.637 9(2) nm3, Z=2, Dc=1.443 g·cm-3, R1[I>2σ(I)]=0.044 4, wR2[I>2σ(I)]=0.088 1. The cobalt(Ⅱ) ion is six-coordinated with two nitrogen atoms from one phen, three oxygen atoms from two p-MBA and one water oxygen atom, forming a distorted octahedral configuration. A dimer structure was formed by strong O-H…O hydrogen bonds. Weak intermolecular C-H…O hydrogen bonds link the molecules into one-dimensional chain. The quantum chemistry calculation on the [Co(p-MBA)2(phen)(H2O)] has been performed by means of G98W package and taking Lanl2dz basis set. CCDC: 708675. |
| Keywords: p-methoxybenzoic 1,10-phenanthroline cobalt(Ⅱ) complex crystal structure quantum chemistry calculation |
| |
| 摘要点击次数: 1394 |
| 全文下载次数: 1644 |
| 赵仁高,石智强,季宁宁,李季坤.配合物[Co(p-MBA)2(phen)(H2O)]·(p-MBA)的水热合成、晶体结构及量子化学研究[J].无机化学学报,2010,26(9):1669-1674. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| Support information: |
|
|
|
|
|
|
