Ni(H2O)4(1-methylhydantoin)2 | 1318255-06-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Ni(H2O)4(1-methylhydantoin)2
• 英文别名: Ni(H2O)4(1-mhyd)2
• CAS: 1318255-06-9
• 化学式: C₈H₁₈N₄NiO₈
• 分子量: 356.943
• InChiKey: VYEAMGMIEUBIJL-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：

  Ni(H2O)4(1-methylhydantoin)2 以 neat (no solvent, solid phase) 为溶剂， 生成 nickel(II) oxide
  参考文献：
  名称：

  HSAB principle and nickel(II) ion reactivity towards 1-methyhydantoin

  摘要：

  1-Methylhydantoin and its novel nickel(II) complex [Ni(H2O)(4)(1-mhyd)(2)] were prepared and identified, by elemental analysis, single crystal X-ray determination and MS methods. In addition, the complex was characterized by spectroscopic (IR, UV-Vis), magnetic and thermal techniques. The ligand reveals an interesting supramolecular architecture with both classical and non-conventional extended HB bonding networks. All rings and chains formed due to this HB bonding are embedded into the undulated pattern. A single crystal X-ray diffraction analysis of the complex shows that the nickel ion is coordinated by deprotonated hydantoin and water ligands in a N2O4 tetragonal arrangement. In the [Ni(H2O)(4)(1-mhyd)(2)] structure both inter and intramolecular hydrogen bonds are created with the participation of water molecules.The ESI-MS method confirmed mono-nuclearity of the complex while electronic spectroscopy proved the tetragonal and pseudooctahedral geometries around the metal ion in the solid state and solution, respectively. By application of the "average environment rule", 10Dq parameters were obtained for the hypothetical, hexa-coordinate [Ni(1-mhyd)(6)] approximation or rather more realistic [Ni(1-mhyd)(3)] chelate. Based on this the mhyd ligand was ranked in the spectrochemical series close to ammonia. The general consideration of the structure of the hydantoin complexes as a function of the metal ion hardness within the framework of the HSAB theory has been provided. Both the ligand and the complex were found to be non-toxic agents against breast (MCF-7), lung carcinoma epithelial (A549) and mouse fibroblasts (Balb/3T3) cancer cell lines. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.05.004
• 作为产物：
  描述：

  甲酰乙内脲 、 nickel(II) chloride hexahydrate 在 KOH 作用下， 以 水 为溶剂， 生成 Ni(H2O)4(1-methylhydantoin)2
  参考文献：
  名称：

  HSAB principle and nickel(II) ion reactivity towards 1-methyhydantoin

  摘要：

  1-Methylhydantoin and its novel nickel(II) complex [Ni(H2O)(4)(1-mhyd)(2)] were prepared and identified, by elemental analysis, single crystal X-ray determination and MS methods. In addition, the complex was characterized by spectroscopic (IR, UV-Vis), magnetic and thermal techniques. The ligand reveals an interesting supramolecular architecture with both classical and non-conventional extended HB bonding networks. All rings and chains formed due to this HB bonding are embedded into the undulated pattern. A single crystal X-ray diffraction analysis of the complex shows that the nickel ion is coordinated by deprotonated hydantoin and water ligands in a N2O4 tetragonal arrangement. In the [Ni(H2O)(4)(1-mhyd)(2)] structure both inter and intramolecular hydrogen bonds are created with the participation of water molecules.The ESI-MS method confirmed mono-nuclearity of the complex while electronic spectroscopy proved the tetragonal and pseudooctahedral geometries around the metal ion in the solid state and solution, respectively. By application of the "average environment rule", 10Dq parameters were obtained for the hypothetical, hexa-coordinate [Ni(1-mhyd)(6)] approximation or rather more realistic [Ni(1-mhyd)(3)] chelate. Based on this the mhyd ligand was ranked in the spectrochemical series close to ammonia. The general consideration of the structure of the hydantoin complexes as a function of the metal ion hardness within the framework of the HSAB theory has been provided. Both the ligand and the complex were found to be non-toxic agents against breast (MCF-7), lung carcinoma epithelial (A549) and mouse fibroblasts (Balb/3T3) cancer cell lines. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.05.004