N,N'-ethylenebis(pyridoxyliminato)copper(II) - water (1/2.3) | 1401997-10-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N,N'-ethylenebis(pyridoxyliminato)copper(II) - water (1/2.3)
• 英文别名: Cu(pyr2en)(H2O)2.3
• CAS: 1401997-10-1
• 化学式: C₁₈H₂₀CuN₄O₄*3H₂O
• 分子量: 473.973
• InChiKey: OLFCMSYTJPPIMO-TZVQTJODSA-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：

  copper(II) acetate monohydrate 、 吡哆醛 在 ethylenediamine 作用下， 以 水 为溶剂， 生成 N,N'-ethylenebis(pyridoxyliminato)copper(II) - water (1/2.3)
  参考文献：
  名称：

  Sudhakara Rao, S. P.; Manohar, H., Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical

  摘要：

  DOI：

文献信息

• N,N′-dipyridoxyl(ethylenediamine) schiff-base ligand and its square-pyramidal copper(II) complex: Synthesis, experimental and theoretical characterization
  作者：S. A. Beyramabadi、A. Morsali、S. H. Vahidi、M. J. Khoshkholgh、A. A. Esmaeili

  DOI：10.1134/s0022476612030079

  日期：2012.5

  of the complex, the Schiff-base ligand acts as a dianionic tetradentate ligand in the N, N, O−, O− manner, so that the coordinating atoms occupy equatorial positions. The H2O ligand occupies the axial position of the squarepyramidal complex. The calculated results are consistent with the experimental ones, confirming the suitability of the optimized structures for the H2ES ligand and its Cu(II) complex

  合成了一种新的四齿 N,N'-二吡啶氧基（1,2-乙二胺）[=H2ES] 席夫碱配体及其 Cu(II) salen 络合物 [Cu(ES)(H2O)]，并通过 IR、UV-可见光、1H NMR、质谱和元素分析。它们的优化几何形状和理论振动频率是通过使用密度泛函理论方法计算的，其中使用了 B3LYP 泛函。此外，H2ES 配体的 1H NMR 化学位移是在相同的计算水平上计算的。在自由配体的优化结构中，两个吡啶环不在同一平面上。在配合物的结构中，席夫碱配体以 N、N、O-、O- 方式充当双阴离子四齿配体，因此配位原子占据赤道位置。 配体占据了方锥复合体的轴向位置。
• Water‐Soluble Sal ₂ en‐ and Reduced Sal ₂ en‐Type Ligands: Study of Their Cu ^II and Ni ^II Complexes in the Solid State and in Solution
  作者：Isabel Correia、Agnes Dornyei、Tamás Jakusch、Fernando Avecilla、Tamás Kiss、João Costa Pessoa

  DOI：10.1002/ejic.200600030

  日期：2006.7

  AbstractThe CuII and NiII complexes of the Schiff base pyr2en [N,N′‐ethylenebis(pyridoxyliminato)] and reduced Schiff bases Rpyr2en [N,N′‐ethylenebis(pyridoxylaminato)] and R(SO3–sal)2en (SO3–sal = salicylaldehyde‐5‐sulfonate) were prepared and characterized by elemental analysis, IR, UV/Vis, and EPR spectroscopy. The structure of Ni(pyr2en)·3H2O was determined by single‐crystal X‐ray diffraction. The pyr2en2– ligand is coordinated through two phenolate‐O and imine‐N atoms, in a distorted square‐planar geometry. The complexation of CuII and NiII with Rpyr2en in aqueous solution is studied by pH‐potentiometry, UV/Vis spectroscopy, as well as by EPR spectroscopy for the CuII system, and 1H NMR spectroscopy for the NiII system. Complex formation constants were determined and binding modes proposed. While for the CuII system all complexes present a 1:1 stoichiometry with different protonation states, for the NiII system the 2:1 (L/M) complexes become important in the basic pH range at a higher ligand excess. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)