[Ni(aspartate)(OH)(H2O)] | 824939-36-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: [Ni(aspartate)(OH)(H2O)]
• CAS: 824939-36-8；752147-04-9
• 化学式: C₄H₉NNiO₆
• 分子量: 225.809
• InChiKey: NVKVMDKYAPMFPU-QYUNTSNKSA-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

• 作为产物：
  描述：

  nickel(II) nitrate 、 DL-天门冬氨酸 、 potassium hydroxide 以 水 为溶剂， 生成 [Ni(aspartate)(OH)(H2O)]
  参考文献：
  名称：

  Fourier-transform infrared spectrum of aspartate hydroxo-aqua nickel (II) complex and DFT-B3LYP/3-21G and 6-311G structural and vibrational calculations

  摘要：

  Aspartate hydroxo-aqua nickel (II) complex was synthesized and the structural analysis was carried out through the following methods: determination of the C, N, O and H contents, thermogravimetry and infrared spectrum. Several hypothetic structures were calculated by means of DFT: B3LYP/3-21G and B3LYP/6-311G quantum mechanical method. For [Ni(Asp)(OH)(H2O)] we have obtained the minimum of energy and no imaginary frequencies in the calculated infrared spectrum. Moreover, the experimental FT-infrared spectrum shows that the two N-H stretching follow the Bellamy-Williams relation proposed for primary amines. Coordination water bands were also observed in the infrared spectrum. For reasons of accomplishment, the Fourier transforms infrared and Raman spectra of acid aspartic were also discussed. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2004.02.037