[Cu(ImH)₄Cl]Cl | 33011-75-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Cu(ImH)₄Cl]Cl
• 英文别名: [Cu(imidazole)4Cl]Cl；chlorotetrakis(imidazole)copper(II) chloride；dichlorocopper;1H-imidazole
• CAS: 33011-75-5
• 化学式: C₁₂H₁₆ClCuN₈*Cl
• 分子量: 406.765
• InChiKey: IZXLOINGVOTFGG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  咪唑 、 Cu(II)(thiosemicarbazide)2Cl2 以 N,N-二甲基甲酰胺 为溶剂， 生成 [Cu(ImH)₄Cl]Cl
  参考文献：
  名称：

  二氯（硫代氨基脲）铜（II）的合成，晶体结构和化学反应性

  摘要：

  二氯（硫代氨基脲）铜[ II ] [Cu（tsc）Cl 2 ]的结构已通过X射线晶体学测定。与早先的提议相反，发现该化合物是单体的。化合物作为多晶固体和在二甲基甲酰胺溶液中的电子自旋共振研究也符合单体结构。还研究了[Cu（tsc）Cl 2 ]对某些路易斯碱如咪唑，2,2'-联吡啶等的反应性。

  DOI：

  10.1039/dt9910002121

文献信息

• Chloride Assisted Supramolecular Self-Assembly of Square-Pyramidal [Cu(imidazole)4(Cl)]+ Unit Involving C-H•••Cl, N-H•••Cl, p•••p, C-H•••p Interactions : A Structural, Spectral and Theoretical Investigation
  作者：B. Dey、P. Mukherjee、R.K. Mondal、M. Fleck

  DOI：10.14233/ajchem.2014.16836

  日期：——

  A proposed crystal engineering principle, i.e., the anion directed association of molecular complexes driven by the formation of hydrogen bonding patterns and by C-H···p and p···p interactions among p-systems involving suitable aromatic organic heterocyclic ligands have been examined through this work where we report the supramolecular self-assembly of [Cu(imidazole)4(Cl)]+ units in a water soluble fluorescent molecular complex with formula [Cu(imidazole)4(Cl)](Cl)}(1). The free chlorine atom (Cl2) and the metal bound chlorine atom (Cl1) in complex 1 act as hydrogen bonding acceptors while the metal coordinated imidazole groups directs the self-assembling pattern of complex 1 via self-complementary hydrogen-bonding interactions (C-H···Cl, N-H···Cl) along with p···p stacking and C-H···p interactions between metal coordinated aromatic imidazole moieties. The experimental work is completed with a computational analysis of complex 1.

  这项工作检验了拟议的水晶工程原理，即由氢键形成模式以及C-H……p和p……p相互作用驱动的分子复合物的阴离子定向结合，其中涉及合适的芳香族有机杂环配体，我们报道了水溶性荧光分子复合物中[Cu(imidazole)4(Cl)]+单元的超分子自组装，其分子式为[Cu(imidazole)4(Cl)](Cl)}(1)。 复合物1中的游离氯原子（Cl2）和金属结合氯原子（Cl1）充当氢键受体，而金属配位的咪唑基团通过自互补氢键相互作用（C-H……Cl，N-H……Cl）以及金属配位的芳香族咪唑基团之间的p……p堆积和C-H……p相互作用来指导复合物1的自组装模式。 实验工作以对复合物1的计算分析完成。
• Revised crystal and molecular structure, FT-IR spectra and DFT studies of chlorotetrakis(imidazole)copper(II) chloride
  作者：Barbara Morzyk-Ociepa、Ewa Różycka-Sokołowska、Danuta Michalska

  DOI：10.1016/j.molstruc.2012.06.028

  日期：2012.11

  Abstract Copper(II) complex with imidazole, [Cu(ImH)4Cl]Cl, was prepared and characterized by a single crystal X-ray analysis and infrared spectroscopy. This complex is one of the two polymorphic forms of the title compound. The crystal and molecular structures, and the patterns of intermolecular hydrogen bonding in two polymorphs have been compared and discussed. The two forms crystallize in the same

  摘要 制备了铜(II) 与咪唑的配合物[Cu(ImH)4Cl]Cl，并通过单晶X 射线分析和红外光谱对其进行了表征。该复合物是标题化合物的两种多晶型之一。已经比较和讨论了晶体和分子结构，以及两种多晶型物中分子间氢键的模式。这两种形式在具有不同晶胞参数的相同单斜空间群 (P21/n) 中结晶。基于[Cu(ImH)4Cl]+阳离子的理论研究，使用无限制B3LYP方法和组合基组，对标题配合物的FT-IR光谱进行了详细分配：6-311++G (3df,3pd) 用于非金属原子，LanL2DZ 用于 Cu。IR 光谱中 285、259 和 229 cm-1 处的谱带归属于 Cu N（咪唑）伸缩振动。
• An effective route to montmorillonite intercalation with imidazole complexes: Experiment and theory
  作者：Sylva Holešová、Lenka Kulhánková、Gražyna Simha Martynková、Jana Kukutschová、Pavla Čapková

  DOI：10.1016/j.molstruc.2009.02.005

  日期：2009.4

  Intercalation of 1H-imidazole (IM) and his derivative 2-phenylimiclazole (2-PhIM) into the interlayer spaces of both natural Ca(II)-montmorillonite (Ca-MMT) and Cu(II)-montmorillonite (Cu-MMT) was carried out by two ways, solid-state intercalation and intercalation from solution. Only the presented solid-state intercalation gave required results. In situ formation of Cu complexes in the interlayer spaces of Cu(II)-MMT is not a feasible way to prepare required clay-coordination-intercalation compounds. The Cu complexes of IM and 2-PhIM have been synthesized separately and they were anchored on surface and edges of silicate layers, consequently they were not intercalated into the interlayer spaces of Ca-MMT. X-ray powder diffraction (XRD) and Fourier Transform Infrared (FTIR) spectroscopy were applied to characterize nanocomposites of mentioned above heterocyclic compounds and their Cu complexes with Ca-MMT and/or Cu-MMT. Infrared spectra of intercalation products indicating, that these compounds have been anchored only by non-bonding interactions into interlayer spaces. The experimental data are Supported by Calculated structure models using molecular dynamics simulations. (c) 2009 Elsevier B.V. All rights reserved.
• STRUCTURES OF PENTAKIS- (IMIDAZOLE)COPPER(II) HEXAFLUOROARSENATE MONOHYDRATE AND CHLOROTETRAKIS- (IMIDAZOLE)COPPER(II) CHLORIDE
  作者：Tom Otieno、Michael J. Hatfield、Sherry L. Asher、Angela I. McMullin、Brian O. Patrick、Sean Parkin

  DOI：10.1081/sim-100107705

  日期：2001.10.31

  The complexes [Cu(imH)(5)](AsF6)(2).H2O and [Cu(imH)(4)Cl]Cl (imH = imidazole) were prepared and characterized on the basis of elemental analyses, infrared spectroscopy, electronic spectroscopy, magnetic moment measurements and X-ray crystallography. The complex cation in each species contains a five-coordinate copper atom with a distorted square-pyramidal geometry.
• FT-IR and XPS study of copper(II) complexes of imidazole and benzimidazole
  作者：Denis P. Drolet、David M. Manuta、Alistair J. Lees、A.D. Katnani、George J. Coyle

  DOI：10.1016/s0020-1693(00)80605-2

  日期：1988.6