FeBr(tetramethylchiroporphyrin) | 199784-31-1

• 英文名称: FeBr(tetramethylchiroporphyrin)
• CAS: 199784-31-1
• 化学式: C₄₈H₅₂BrFeN₄O₈
• 分子量: 948.714
• InChiKey: KLOVDKRPSFUSCC-PNXOXAAXSA-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：

  chloroiron(III)tetramethylchiroporphyrin 、 氢溴酸 以 氢溴酸 、 苯 为溶剂， 生成 FeBr(tetramethylchiroporphyrin)
  参考文献：
  名称：

  High-Spin Iron(III) Tetramethylchiroporphyrins:  Structural, Magnetic, and ¹H NMR Studies

  摘要：

  The chloroiron(III) complex of alpha beta alpha beta-tetramethylchiroporphyrin: FeCl(TMCP), was prepared, and its structure was determined by X-ray crystallography. Black crystals of FeCl(TMCP). 0.72CH(2)Cl(2) form in the tetragonal space group P4(3)2(1)2 with a = b = 13.245(1) Angstrom and c = 26.355(5) Angstrom at 130 K with Z = 4. The structure shows an unusual five-coordinate high-spin iron(III) center in a strongly ruffled and domed porphyrin, with short equatorial bond distances (Fe-N(av) 2.034(9) Angstrom), and the iron 0.64 Angstrom out of the porphyrin mean plane toward the chlorine atom. The solid-state magnetic moment is 5.92 mu(B) at 20 K, slightly decreasing to 5.68 mu(B) at 300 K. In solution FeCl(TMCP) can be easily transformed to FeBr(TMCP) or FeOH(TMCP). The H-1 NMR spectra of the three species are consistent with their C-2 symmetry and S = (5)/(2) spin state. The pyrroIe proton resonances are shifted downfield to 80-100 ppm at 293 K, more than in the corresponding tetraaryl derivatives. The cyclopropyl protons on C-1, alpha to the porphyrin meso position, appear at ca. 160-200 ppm, in keeping with the nearly perpendicular orientation of the C-1-H bond with respect to the porphyrin mean plane. The temperature dependence of the IH NMR spectrum of FeCl(TMCP) suggests substantial zero-field splitting.

  DOI：

  10.1021/ic9711933