[Fe(catecholato)(OH)(H2O)3] | 719305-86-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [Fe(catecholato)(OH)(H2O)3]
• 英文别名: Fe(catecholato)(OH)(OH2)3
• CAS: 719305-86-9
• 化学式: C₆H₁₁FeO₆
• 分子量: 234.997
• InChiKey: QMEWOCGFGAAAAS-UHFFFAOYSA-K

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：
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• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  邻苯二酚 、 sodium hydroxide 、 水 、 ferric nitrate 以 水 为溶剂， 生成 [Fe(catecholato)(OH)(H2O)3]
  参考文献：
  名称：

  EPR Investigation and Spectral Simulations of Iron−Catecholate Complexes and Iron−Peptide Models of Marine Adhesive Cross-Links

  摘要：

  Electron paramagnetic resonance (EPR) spectra are presented for iron complexes of catecholate, tironate, and a 3,4-dihydroxyphenylalanine (DOPA)-containing peptide of sequence Ac-Ala-DOPA-Thr-Pro-CONH2 ("AdopaTP"). This peptide was prepared to model potential metal - protein cross-links in the adhesive used by marine mussels, Mytilus edulis, for affixing themselves to surfaces. Spectra are shown for iron bound to each ligand in mono, bis, and tris coordination environments. For example, the catecholate complexes {Fe(cat)}, {Fe(cat)(2)}, and [Fe(cat)(3)](3-) are provided. Detailed simulations are presented to describe the origin of spectra for the iron - catecholate and iron - peptide species, which show that the spectral features can be accounted for only with the inclusion of D- and E-strain. The spectroscopy of each compound is shown under both anaerobic and aerobic conditions. When exposed to air, the high-spin Fe3+ signal of [Fe(AdopaTP)(3)](3-) decreases and an organic radical is formed. No other sample exhibited an appreciable radical signal. These data are discussed in light of the biomaterial synthesis carried out by marine mussels.

  DOI：

  10.1021/ic060685p