bis[diaqua(orotato)copper(II)] | 1187790-07-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: bis[diaqua(orotato)copper(II)]
• CAS: 1187790-07-3
• 化学式: C₁₀H₁₂Cu₂N₄O₁₂
• 分子量: 507.317
• InChiKey: YNQWYHLCWDZPDT-UHFFFAOYSA-J

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

• 作为反应物：
  描述：

  bis[diaqua(orotato)copper(II)] 以 neat (no solvent, solid phase) 为溶剂， 生成 copper(II) oxide
  参考文献：
  名称：

  Syntheses, spectral, thermal and structural characterization of dinuclear and polynuclear copper(II) orotate complexes, [Cu2(HOr)2(H2O)4] and [Cu(μ-HOr)(ba)2]n

  摘要：

  The novel catena-poly-mu-orotatobis(butylamine)copper(II), [Cu(mu-HOr)(ba)(2)](n) (1), and diaqua(orotato)copper(II), [Cu-2(HOr)(2)(H2O)(4]) (2), complexes have been prepared and characterized by elemental analysis, magnetic measurements, FT-IR spectroscopy, EPR spectroscopy, thermal analysis and X-ray diffraction. Both complexes crystallize in the monoclinic space group, C2/c in 1 and P2(1)/n in 2. In the complexes, the copper(H) ion is chelated by a deprotonated pyrimidine nitrogen atom and a carboxylate oxygen atom of the orotate. While the coordination sphere around Cu(II) is completed by two N atoms from butylamine groups and a carboxylic O atom in the axial position from a neighboring molecule in 1, the square-planar environment of Cu(II) is completed by two water atoms and one axial position is occupied by the carbonyl oxygen atom from the symmetry related molecule in 2. The coordination sphere should be described as a square pyramid and (4+1)-geometry in 1 and 2, respectively. While complex I shows a polymeric arrangement, compound 2 has a dimeric arrangement. The non-covalent Cu(II)-pi binding force is very important for stabilizing the crystal structure of 2. The thermal decomposition of the complexes has been predicted by the help of thermal analysis (TG, DTG and DTA). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.04.048
• 作为产物：
  描述：

  copper(II) acetate monohydrate 、 乳清酸 以 吡啶 、 水 为溶剂， 生成 bis[diaqua(orotato)copper(II)]
  参考文献：
  名称：

  Syntheses, spectral, thermal and structural characterization of dinuclear and polynuclear copper(II) orotate complexes, [Cu2(HOr)2(H2O)4] and [Cu(μ-HOr)(ba)2]n

  摘要：

  The novel catena-poly-mu-orotatobis(butylamine)copper(II), [Cu(mu-HOr)(ba)(2)](n) (1), and diaqua(orotato)copper(II), [Cu-2(HOr)(2)(H2O)(4]) (2), complexes have been prepared and characterized by elemental analysis, magnetic measurements, FT-IR spectroscopy, EPR spectroscopy, thermal analysis and X-ray diffraction. Both complexes crystallize in the monoclinic space group, C2/c in 1 and P2(1)/n in 2. In the complexes, the copper(H) ion is chelated by a deprotonated pyrimidine nitrogen atom and a carboxylate oxygen atom of the orotate. While the coordination sphere around Cu(II) is completed by two N atoms from butylamine groups and a carboxylic O atom in the axial position from a neighboring molecule in 1, the square-planar environment of Cu(II) is completed by two water atoms and one axial position is occupied by the carbonyl oxygen atom from the symmetry related molecule in 2. The coordination sphere should be described as a square pyramid and (4+1)-geometry in 1 and 2, respectively. While complex I shows a polymeric arrangement, compound 2 has a dimeric arrangement. The non-covalent Cu(II)-pi binding force is very important for stabilizing the crystal structure of 2. The thermal decomposition of the complexes has been predicted by the help of thermal analysis (TG, DTG and DTA). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.04.048