(2-methylimidazole)(octaethylporphyrinato)iron(III) perchlorate-methylene bromide(1/1) | 97889-60-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (2-methylimidazole)(octaethylporphyrinato)iron(III) perchlorate-methylene bromide(1/1)
• CAS: 97889-60-6
• 化学式: CH₂Br₂*C₄₀H₅₀FeN₆*ClO₄
• 分子量: 944.01
• InChiKey: ONUGYKFKFUQQIZ-NKACYDBVSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 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：

  2-甲基咪唑 、 (octaethylporphinato)iron(III) perchlorate 、 二溴甲烷 以 further solvent(s) 为溶剂， 生成 (2-methylimidazole)(octaethylporphyrinato)iron(III) perchlorate-methylene bromide(1/1)
  参考文献：
  名称：

  Characterization of five-coordinate mono(imidazole)(porphinato)iron(II) complexes

  摘要：

  DOI：

  10.1021/ja00306a015

文献信息

• Mössbauer and susceptibility study of inter‐heme spin coupling in [Fe (OEP) (2‐MeHIm)]⁺dimers
  作者：G. P. Gupta、George Lang、W. Robert Scheidt、David K. Geiger、Christopher A. Reed

  DOI：10.1063/1.449626

  日期：1985.12

  Mössbauer spectra of polycrystalline [Fe(OEP)(2-MeHIm)]ClO4 ⋅ CHCl3 (OEP=octaethylporphyrinate; 2-meHIm=2-methylimidazole) were recorded over a range of temperatures (1.54 to 195 K) and applied magnetic fields (0–6 T). Magnetic susceptibility was measured at both 0.2 and 1 T in the temperature range 6–300 K. Mössbauer parameters δ=0.40 mm/s and ΔE=1.39 mm/s at 4.2 K, and the high temperature susceptibility Neff=6 at 300 K indicated high spin iron, but no simple spin Hamiltonian would reproduce the rapid decrease of Neff below 50 K. We interpret the data by assuming a zero field splitting D=12 cm−1 and invoking an antiferromagnetic exchange interaction J=−0.8 cm−1 between the five-coordinate iron atoms of closely spaced face-to-face heme pairs in the crystal. Slow spin relaxation at low temperature permits observation of level crossing and confirms the interpretation. It also permits the detection, through low field Mössbauer measurements, of a small rhombic distortion with E=0.024 cm−1. Mössbauer spectra of the same compound but as a dibromomethane solvate, [Fe(OEP)(2-MeHIm)]ClO4 ⋅ CH2Br2, yield generally similar parameter values, but suggest a slightly larger coupling, J=−0.85 cm−1, consistent with the fact that the paired iron atoms are known to be closer in this material.