| 菲啶和三苯基膦的Cu(Ⅰ)/Cu(Ⅱ)配合物的合成、表征和X射线晶体结构分析 |
| Synthesis, Characterization, and X-ray Crystal Structure Analysis of Cu(Ⅰ)/Cu(Ⅱ) Complexes of Phenanthridine and Triphenylphosphine |
| 作者 | 单位 | E-mail | | Hikmat Ali Mohamad | Department of Chemistry, College of Education, University of Salahaddin, Erbil, Iraq | hikmatmohamad@yahoo.com | | Karwan Omer Ali | Department of Physics, College of Science, University of Halabja, Halabja, Iraq | | | Eric Hosten | Department of Chemistry, Faculty of Science, Nelson Mandela Metropolitan University, Port Elizabeth, South Africa | | | Thomas Gerber | Department of Chemistry, Faculty of Science, Nelson Mandela Metropolitan University, Port Elizabeth, South Africa | |
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| 摘要: 以三苯基膦（PPh3）为共配体，合成了2种新的铜（Ⅰ）和铜（Ⅱ）与菲啶（Phend）的配合物，其组成为[Cu（κ1-Phend）2Cl2]（1）和[Cu2（κ1-Phend）2（κ1-PPh3）2（μ-Cl）2]（2）。这些配合物的结构通过元素分析、摩尔电导率、FT-IR、UV-Vis和单晶X射线衍射进行了研究。典型配合物1的X射线衍射分析显示，Cu（Ⅱ）配位构型为扭曲的平面四方形，而双核配合物2的Cu（Ⅰ）中心为含μ-Cl-离子的不规则四面体构型。FT-IR谱、元素分析以及UV-Vis谱证实了它们的成分、几何形状和配体相互作用。2种配合物的结构通过密度泛函理论（DFT）计算进行了优化，以解释电子光谱特性。 |
| 关键词: 铜(Ⅰ) 铜(Ⅱ) 杂合配合物 菲啶 X射线晶体学 密度泛函理论计算 |
| 基金项目: |
| Abstract: Two new complexes of copper(Ⅰ) and copper(Ⅱ) with phenanthridine (Phend) of the following composition:[Cu(κ1-Phend)2Cl2] (1) and[Cu2(κ1-Phend)2(κ1-PPh3)2(μ-Cl)2] (2) have been prepared in the presence of triphenylphosphine (PPh3) as a co-ligand. The structures of these complexes have been investigated by elemental analysis, molar conductivity, FT-IR, UV-Vis, and single-crystal X-ray diffraction. X-ray diffraction analysis of typical complex 1 reveals the distorted square planar geometry around copper(Ⅱ) whereas the binuclear complex 2 was irregular tetrahedral geometry around Cu (Ⅰ) center containing bridge Cl- ion. The FT-IR spectra, elemental analysis as well as UV-Vis spectra confirmed their components, geometries, and ligand interactions. The structures of both complexes have been optimized by density-functional theory (DFT) calculations to explain the electronic spectral properties. |
| Keywords: copper(Ⅰ) copper(Ⅱ) heteroleptic complex phenanthridine X-ray crystallography density-functional theory computation |
| 投稿时间：2020-11-06 修订日期：2021-04-03 |
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| Hikmat Ali Mohamad,Karwan Omer Ali,Eric Hosten,Thomas Gerber.菲啶和三苯基膦的Cu(Ⅰ)/Cu(Ⅱ)配合物的合成、表征和X射线晶体结构分析[J].无机化学学报,2021,37(6):1106-1112. |
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