[Cu2(2,2'-bipyrimidine)(squarate)2(H2O)6] | 755730-20-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: [Cu2(2,2'-bipyrimidine)(squarate)2(H2O)6]
• CAS: 755730-20-2
• 化学式: C₁₆H₁₈Cu₂N₄O₁₄
• 分子量: 617.429
• InChiKey: GTTPLWCGGLHOSV-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

• 作为产物：
  描述：

  方酸 、 lithium hydroxide monohydrate 、 (μ-2,2'-bipyrimidine)(NO3)4Cu(II)2}n 以 水 为溶剂， 生成 copper(II) squarate dihydrate 、 [Cu2(2,2'-bipyrimidine)(squarate)2(H2O)6]
  参考文献：
  名称：

  Syntheses, crystal structures and electronic properties of [Cu(bipym)(C₄O₄)(H₂O)₃]·2H₂O and [Cu₂(bipym)(C₄O₄)₂(H₂O)₆](bipym = 2,2′-bipyrimidine)

  摘要：

  Two new mixed-ligand complexes [Cu(bipym)(C4O4)(H2O)(3)]. 2H(2)O 1 and [Cu-2(bipym)(C4O4)(2)(H2O)(6)] 2 [bipym = 2.2'-bipyrimidine and C4O42- = dianion of squaric acid (3,4-dihydroxycyclobut-3-ene-1,2-dione)] have been obtained from aqueous solutions containing Cu(NO3)(3) . 3H(2)O, bipym and Li-2[C4O4] in 1:1:0.25 and 2:1:0.5 (Cu2+:bipym:C4O42-) molar ratio, respectively. The structures of both complexes have been characterized by single-crystal X-ray analysis. Compound 1 consists of mononuclear [Cu(bipym)(C4O4)(H2O)(3)] units in which the copper atom exhibits a slightly distorted elongated-octahedral co-ordination with two bipym nitrogens, one squarate oxygen and one water oxygen forming the equatorial plane, and two water molecules in the axial positions. The structure of 2 is built by centrosymmetric- bipym-bridged dinuclear [Cu-2(bipym)(C4O4)(2)(H2O)(6)] units, the geometry of each copper atom being similar to that found in 1. Squarate acts as a monodentate ligand in both compounds whereas bipym exhibits chelating and bis(chelating) co-ordination modes in 1 and 2, respectively. The intramolecular metal-metal separation in 2 [5.542(1) Angstrom] is the largest found in bipym-bridged copper(ii) complexes. The magnetic behaviour of 2 has been investigated over the temperature range 10-300 K. Fitting of the magnetic susceptibility data for 2 by a simple Bleaney-Bowers expression yields a value for the singlet-triplet energy gap (J) of -139 cm(-1). The magnitude of the observed antiferromagnetic interaction is the smallest found in bipym-bridged copper(II) complexes for which the sigma in-plane exchange pathway is operative. Extended-Huckel calculations have been used to analyse how the magnitude of the exchange coupling is influenced by small structural distortions in this family of complexes.

  DOI：

  10.1039/dt9950003207