[diiron(III)(μ-oxo)(μ-peroxo)(μ-OAc)((C5H4N)2CH(C5H3N)CH2)2] | 366792-53-2

• 英文名称: [diiron(III)(μ-oxo)(μ-peroxo)(μ-OAc)((C5H4N)2CH(C5H3N)CH2)2]
• CAS: 366792-53-2
• 化学式: C₃₆H₃₁Fe₂N₆O₅
• 分子量: 739.373
• InChiKey: XUPRJPVTOZLQML-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：
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反应信息

• 作为产物：
  描述：

  [diiron(III)(μ-oxo)(μ-OAc)2((C5H4N)2CH(C5H3N)CH2)2](ClO4)2 、 双氧水 在 Et₃N 作用下， 以 乙腈 为溶剂， 生成 [diiron(III)(μ-oxo)(μ-peroxo)(μ-OAc)((C5H4N)2CH(C5H3N)CH2)2]
  参考文献：
  名称：

  Spectroscopic and Computational Studies of (μ-Oxo)(μ-1,2-peroxo)diiron(III) Complexes of Relevance to Nonheme Diiron Oxygenase Intermediates

  摘要：

  With the goal of gaining insight into the structures of peroxo intermediates observed for oxygen-activating nonheme diiron enzymes, a series of metastable synthetic di iron (III)-peroxo complexes with [Fe-2(III)(mu-O)(mu-1,2-O-2)] cores has been characterized by X-ray absorption and resonance Raman spectroscopies, EXAFS analysis shows that this basic core structure gives rise to an Fe-Fe distance of similar to 3.15 angstrom; the distance is decreased by 0.1 angstrom upon introduction of an additional carboxylate bridge. In corresponding resonance Raman studies, vibrations arising from both the Fe-O-Fe and the Fe-O-O-Fe units can be observed, Importantly a linear correlation can be discerned between the v(O-O) frequency of a complex and its Fe-Fe distance among the subset of complexes with [Fe-2(III)(mu-OR)(mu-1,2-O-2)] cores (R = H, alkyl, aryl, or no substituent). These experimental studies are complemented by a normal coordinate analysis and DFT calculations.

  DOI：

  10.1021/jp8038225