(1-methylimidazole)2Fe(III)(octaethyloxophlorin trianion) | 108104-01-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (1-methylimidazole)2Fe(III)(octaethyloxophlorin trianion)
• CAS: 108104-01-4
• 化学式: C₄₄H₅₅FeN₈O
• 分子量: 767.821
• InChiKey: WZXFQXFPBHDULE-PALMOKMWSA-M

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：
  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：

  (1-methylimidazole)2Fe(III)(octaethyloxophlorin trianion) 以 not given 为溶剂， 生成 {Fe(octaethyloxophlorinate)}2
  参考文献：
  名称：

  The Effects of Axial Ligands on Electron Distribution and Spin States in Iron Complexes of Octaethyloxophlorin, Intermediates in Heme Degradation

  摘要：

  The results presented here show that the nature of the axial ligand can alter the distribution of electrons between the metal and the porphyrin in complexes where there is an oxygen atom replacing one of the meso protons. The complexes (1-MeIM)(2)Fe-III(OEPO) and (2,6-xylyINC)(2)Fe-II(OEPO.) (where OEPO is the trianionic octaethyloxophlorin ligand and OEPO. is the dianionic octaethyloxophlorin radical) were prepared by addition of an excess of the appropriate axial ligand to a slurry of {Fe-III(OEPO)}(2) in chloroform under anaerobic conditions. The magnetic moment of (2,6-xylylNC)(2)Fe-II(OEPO.) is temperature invariant and consistent with a simple S = (1)/(2) ground state. This complex with an EPR resonance at g = 2.004 may be considered as a model for the free-radical like EPR signal seen when the meso-hydroxylated heme/ heme oxygenase complex is treated with carbon monoxide. In contrast, the magnetic moment of (1-MelM)(2)Fe-III(OEPO) drops with temperature and indicates a spin-state change from an S = (5)/(2) or an admixed S = (3)/(2),(5)/(2) state at high temperatures (near room temperature) to an S = 1/2 state at temperatures below 100 K. X-ray diffraction studies show that each complex crystallizes in centrosymmetric form with the expected six-coordinate geometry. The structure of (1-Melm)(2)Fe-III(OEPO) has been determined at 90, 129, and 296 K and shows a gradual and selective lengthening of the Fe-N(axial bond). This behavior is consistent with population of a higher spin state at elevated temperatures.

  DOI：

  10.1021/ja0316014
• 作为产物：
  描述：

  N-甲基咪唑 、 以 neat (no solvent) 为溶剂， 生成 (1-methylimidazole)2Fe(III)(octaethyloxophlorin trianion)
  参考文献：
  名称：

  Morishima, Isao; Fujii, Hiroshi; Shiro, Yoshitsugu, Inorganic Chemistry, 1995, vol. 34, # 6, p. 1528 - 1535

  摘要：

  DOI：