trans-bis(2-hydroxyiminoacetato-N,O)diaquacobalt(II) | 879868-23-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: trans-bis(2-hydroxyiminoacetato-N,O)diaquacobalt(II)
• CAS: 879868-23-2
• 化学式: C₄H₈CoN₂O₈
• 分子量: 271.109
• InChiKey: FBIGJJAYUHRKDB-AIZKVZLISA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  硫酸钴水合物 、 hydroxyiminoacetic acid 以 水 为溶剂， 以30%的产率得到trans-bis(2-hydroxyiminoacetato-N,O)diaquacobalt(II)
  参考文献：
  名称：

  Spectroscopic and theoretical study of Cu(II), Zn(II), Ni(II), Co(II) and Cd(II) complexes of glyoxilic acid oxime

  摘要：

  The paper presents a detailed experimental and theoretical study of five metal complexes of glyoxilic acid oxime (gaoH(2)), Cu(gaoH)(2)(H2O)(2) (1), Zn(gaoH)(2)(H2O)(2) (2), Co(gaoH)(2)(H2O)(2) (3), Ni(gaoH)(2)(H2O)(2) (4) and [Cd(gaoH)(2)(H2O)(2)]center dot H2O (5). The electronic and vibrational spectra were measured and discussed as to the most sensitive to the M-L binding bands. Two different types of coordination were considered for gaoH(-) ligand: bidentate through the carboxylic oxygen and oxime nitrogen in 1-4 and mixed bidentate and bridging through the COO group in 5. It is shown that the spectral behavior of the v(COO) modes can be used to predict bridging ligand coordination. DFT(B3LYP/6-31++G(d,p)) calculations on model compounds: neutral, anionic and radical forms of gao and Cu(gaoH)(2), have been carried out to correlate geometries, electronic and vibrational structures. The results obtained were used to assist the electronic and vibrational analysis of the complexes studied. The effect of the metal-ligand interactions (electrostatic and covalent) on the geometry structure of the ligand was investigated. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2005.05.027