[Cu(4-oxopyrimidinato)(NH3)(H2O)2] | 640275-27-0

• 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(4-oxopyrimidinato)(NH3)(H2O)2]
• CAS: 640275-27-0
• 化学式: C₈H₁₆CuN₆O₄
• 分子量: 323.799
• InChiKey: GFSYDGXKWUTLMK-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

• 作为反应物：
  描述：

  [Cu(4-oxopyrimidinato)(NH3)(H2O)2] 以 neat (no solvent) 为溶剂， 生成 [Cu(4-oxopyrimidinate)2]*3H2O
  参考文献：
  名称：

  [Cu(4-oxopyrimidinate)2·nH2O]∞: a robust sodalite type metal-organic framework exhibiting a rich host–guest chemistry

  摘要：

  Reaction of Cu2+ salts with 4-hydroxypyrimidine (4-Hpymo) in water:ammonia (9:1) solutions at room temperature leads to formation of either [Cu(4-pymo)(2)(NH3)(2)(H2O)(2)] (1) or [Cu(4-pymo)(2)(.)nH(2)O](infinity) (2), depending on which crystal nucleation process occurs. Selective formation of 2 is possible by using non-coordinating Et3N as a base. X-ray diffraction analyses have been performed in both cases showing that 1 is a mononuclear compound in which the heterocyclic ligands monodentately coordinate the copper ions through the N1 nitrogen atom. 2 is a 3D socialite type open framework, in which each 4-pymo ligand bridges two copper ions through both nitrogen atoms in the N,N'-exobidentate mode. Heating 1 at 110 degreesC in air generates an amorphous phase (2a), which shows the same chemical analysis and spectroscopic properties as dehydrated 2. Crystalline [Cu(4-pymo)(2.)nH(2)O](infinity) (2), possesses interesting physico-chemical properties related to its porous nature. Indeed, this material reversibly absorbs N-2 and water vapour with minimal structural changes. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2002.08.001
• 作为产物：
  描述：

  氨 、 水 、 copper(II) perchlorate hexahydrate 、 4(3H)-嘧啶酮 以 氨 为溶剂， 以50%的产率得到[Cu(4-oxopyrimidinato)(NH3)(H2O)2]
  参考文献：
  名称：

  [Cu(4-oxopyrimidinate)2·nH2O]∞: a robust sodalite type metal-organic framework exhibiting a rich host–guest chemistry

  摘要：

  Reaction of Cu2+ salts with 4-hydroxypyrimidine (4-Hpymo) in water:ammonia (9:1) solutions at room temperature leads to formation of either [Cu(4-pymo)(2)(NH3)(2)(H2O)(2)] (1) or [Cu(4-pymo)(2)(.)nH(2)O](infinity) (2), depending on which crystal nucleation process occurs. Selective formation of 2 is possible by using non-coordinating Et3N as a base. X-ray diffraction analyses have been performed in both cases showing that 1 is a mononuclear compound in which the heterocyclic ligands monodentately coordinate the copper ions through the N1 nitrogen atom. 2 is a 3D socialite type open framework, in which each 4-pymo ligand bridges two copper ions through both nitrogen atoms in the N,N'-exobidentate mode. Heating 1 at 110 degreesC in air generates an amorphous phase (2a), which shows the same chemical analysis and spectroscopic properties as dehydrated 2. Crystalline [Cu(4-pymo)(2.)nH(2)O](infinity) (2), possesses interesting physico-chemical properties related to its porous nature. Indeed, this material reversibly absorbs N-2 and water vapour with minimal structural changes. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2002.08.001