Ni(4-hydroxypyrimidineato)2(H2O)4 | 654084-44-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Ni(4-hydroxypyrimidineato)2(H2O)4
• 英文别名: Nickel(2+);pyrimidin-4-olate;tetrahydrate
• CAS: 654084-44-3
• 化学式: C₈H₁₄N₄NiO₆
• 分子量: 320.912
• InChiKey: SVOXJLACBXTUET-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.5
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  64.9
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Ni(4-hydroxypyrimidineato)2(H2O)4 以 neat (no solvent) 为溶剂， 生成 (4-hydroxypyrimidineato)2Ni
  参考文献：
  名称：

  Coordination Frameworks Containing the Pyrimidin-4-olate Ligand. Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural Characterization of Nickel and Zinc Derivatives

  摘要：

  Extended coordination frameworks containing the pyrimidin-4-olate ligand (4-pymo) and Zn(II) and Ni(II) metal ions have been obtained by solid state reactions and have been fully characterized by spectroscopic, thermal, and magnetic measurements and by ab initio XRPD. The reaction of ZnO and 4-Hpymo at 140 degreesC gives a solid microcrystalline phase, Zn(4-PYMO)(2) (1). Its 3D framework contains Zn(II) centers linked by 4-pymo ligands acting in two different coordination modes, namely, the N,N'- and the N,O-exo-bidentate ones, which result in a pseuclotetrahedral ZnN3O chromophore. Thermal treatment of the "molecular' Ni(4-pymo)(2)(H2O)(4) complex (2) above 140 degreesC gives an anhydrous amorphous material analyzing as Ni(4-PYMO)(2) (3a). Further heating of this material above 388 degreesC results in the formation of the microcrystalline layered Ni(4-PYMO)(2) species (3b), in which Ni(II) centers are bridged by N,O-exo-bidentate 4-pymo ligands (assisted by longer Ni...N contacts). The thermal dependence of the magnetic susceptibility has been studied for the paramagnetic species 2 and 3a. 2 shows a weak antiferromagnetic interaction [J = -0.313(5) cm(-1)] transmitted through the multiple H-bonding interactions between the exocyclic pyrimidine and water oxygen atoms coordinated to the metal centers. 3a behaves as a 2D Heisenberg antiferromagnet with J = -4.11(3) cm(-1).

  DOI：

  10.1021/ic0351287
• 作为产物：
  描述：

  nickel(II) acetate tetrahydrate 、 4(3H)-嘧啶酮 在 NaOH 作用下， 以 水 为溶剂， 以90%的产率得到Ni(4-hydroxypyrimidineato)2(H2O)4
  参考文献：
  名称：

  Coordination Frameworks Containing the Pyrimidin-4-olate Ligand. Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural Characterization of Nickel and Zinc Derivatives

  摘要：

  Extended coordination frameworks containing the pyrimidin-4-olate ligand (4-pymo) and Zn(II) and Ni(II) metal ions have been obtained by solid state reactions and have been fully characterized by spectroscopic, thermal, and magnetic measurements and by ab initio XRPD. The reaction of ZnO and 4-Hpymo at 140 degreesC gives a solid microcrystalline phase, Zn(4-PYMO)(2) (1). Its 3D framework contains Zn(II) centers linked by 4-pymo ligands acting in two different coordination modes, namely, the N,N'- and the N,O-exo-bidentate ones, which result in a pseuclotetrahedral ZnN3O chromophore. Thermal treatment of the "molecular' Ni(4-pymo)(2)(H2O)(4) complex (2) above 140 degreesC gives an anhydrous amorphous material analyzing as Ni(4-PYMO)(2) (3a). Further heating of this material above 388 degreesC results in the formation of the microcrystalline layered Ni(4-PYMO)(2) species (3b), in which Ni(II) centers are bridged by N,O-exo-bidentate 4-pymo ligands (assisted by longer Ni...N contacts). The thermal dependence of the magnetic susceptibility has been studied for the paramagnetic species 2 and 3a. 2 shows a weak antiferromagnetic interaction [J = -0.313(5) cm(-1)] transmitted through the multiple H-bonding interactions between the exocyclic pyrimidine and water oxygen atoms coordinated to the metal centers. 3a behaves as a 2D Heisenberg antiferromagnet with J = -4.11(3) cm(-1).

  DOI：

  10.1021/ic0351287

文献信息

• Coordination Frameworks Containing the Pyrimidin-4-olate Ligand. Synthesis, Thermal, Magnetic, and <i>ab Initio</i> XRPD Structural Characterization of Nickel and Zinc Derivatives
  作者：Elisa Barea、Jorge A. R. Navarro、Juan M. Salas、Norberto Masciocchi、Simona Galli、Angelo Sironi

  DOI：10.1021/ic0351287

  日期：2004.1.1

  Extended coordination frameworks containing the pyrimidin-4-olate ligand (4-pymo) and Zn(II) and Ni(II) metal ions have been obtained by solid state reactions and have been fully characterized by spectroscopic, thermal, and magnetic measurements and by ab initio XRPD. The reaction of ZnO and 4-Hpymo at 140 degreesC gives a solid microcrystalline phase, Zn(4-PYMO)(2) (1). Its 3D framework contains Zn(II) centers linked by 4-pymo ligands acting in two different coordination modes, namely, the N,N'- and the N,O-exo-bidentate ones, which result in a pseuclotetrahedral ZnN3O chromophore. Thermal treatment of the "molecular' Ni(4-pymo)(2)(H2O)(4) complex (2) above 140 degreesC gives an anhydrous amorphous material analyzing as Ni(4-PYMO)(2) (3a). Further heating of this material above 388 degreesC results in the formation of the microcrystalline layered Ni(4-PYMO)(2) species (3b), in which Ni(II) centers are bridged by N,O-exo-bidentate 4-pymo ligands (assisted by longer Ni...N contacts). The thermal dependence of the magnetic susceptibility has been studied for the paramagnetic species 2 and 3a. 2 shows a weak antiferromagnetic interaction [J = -0.313(5) cm(-1)] transmitted through the multiple H-bonding interactions between the exocyclic pyrimidine and water oxygen atoms coordinated to the metal centers. 3a behaves as a 2D Heisenberg antiferromagnet with J = -4.11(3) cm(-1).