2,3,7,8,12,13,17,18-octaethylporphyrin-iron(IV) diperchlorate | 130063-78-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2,3,7,8,12,13,17,18-octaethylporphyrin-iron(IV) diperchlorate
• 英文别名: [Fe(octaethylporphyrinate(.))(OClO3)2]；(octaethylporphyrin)Fe(III)(ClO4)2
• CAS: 130063-78-4
• 化学式: C₃₆H₄₄Cl₂FeN₄O₈
• 分子量: 787.52
• InChiKey: WCRFJGRGDOFZLQ-SBYLDBAISA-L

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：
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反应信息

• 作为反应物：
  描述：

  2,3,7,8,12,13,17,18-octaethylporphyrin-iron(IV) diperchlorate 以 乙腈 为溶剂， 生成 2,3,7,8,12,13,17,18-octaethylporphyrin-iron(V)-oxo perchlorate
  参考文献：
  名称：

  Pan, Zhengzheng; Wang, Qin; Sheng, Xin, Journal of the American Chemical Society, 2009, vol. 131, p. 2621 - 2628

  摘要：

  DOI：
• 作为产物：
  描述：

  iron(III)octaethylporphyrin chloride 在 thianthrenium perchlorate 作用下， 以 二氯甲烷 为溶剂， 生成 [Fe(octaethylporphyrinate(.))(Cl)]ClO4 、 2,3,7,8,12,13,17,18-octaethylporphyrin-iron(IV) diperchlorate
  参考文献：
  名称：

  [Fe(OEP^•)(X)]⁺ π-Cation Radicals:  Characterization and Spin−Spin Interactions

  摘要：

  The preparation and characterization of the pi-cation radical derivatives of [Fe(OEP)(X)] (X = Cl-, Br-) is reported. Three different derivatives have been prepared: [Fe(OEP(.))(Cl)]ClO4, [Fe(OEP(.))(Cl)I[SbCl6] and [Fe(OEP(.))(Br)][SbCl6]. All derivatives have been characterized by UV-vis, IR, and Mossbauer spectroscopy. In addition, [Fe(OEP(.))(Cl)]ClO4 has been characterized by a single-crystal structure determination, and [Fe(OEP)(Cl)][SbCl6] and [Fe(OEP)(Br)][SbCl6] have been studied by temperature-dependent magnetic susceptibility measurements and Mossbauer measurements in an applied magnetic field. The X-ray structure of [Fe(OEP(.))(Cl)]ClO4 reveals a five-coordinate porphyrinate species that forms tight cofacial pi-pi dimers in which the two porphyrin rings are almost exactly overlapped with an inter-ring separation of 3.24 Angstrom, a lateral shift of 0.2 Angstrom, and a twist angle between the two rings of 31.2 degrees; the two iron atoms are 4.112 Angstrom apart. Crystal data: C37H46FeCl4O4N4, a 27.454(7) Angstrom, b = 15.322(3) Angstrom, c = 19.802(3) Angstrom, beta = 116.14 (2)degrees, monoclinic, C2/c, Z = 8. Iron(III) is found to be in the high-spin state in all derivatives. The magnetic data (susceptibility and Mossbauer) have been interpreted in terms of two spin coupling models. Both models give a picture of strong coupling between the various spins in the dimeric species. In the model judged to best fit all data with a physically meaningful zero-field splitting, there are three terms in the total Hamiltonian: an axial zero-field splitting parameter D for the high-spin iron, an intramolecular antiferromagnetic coupling -2J(Fe-r)((S) over right arrow .(s) over right arrow) between the iron spin S = 5/2 and the pi-cation radical s = 1/2 spin, and an intermolecular antiferromagnetic coupling -2J(R-R)((S) over right arrow + (s) over right arrow).(<(S')over right arrow> + <(s')over right arrow>) between the total spins on each half of the dimer.

  DOI：

  10.1021/ic961053d

文献信息

• Salehi, Asaad; Oertling, W. Anthony; Babcock, Gerald T., Inorganic Chemistry, 1987, vol. 26, # 25, p. 4296 - 4298
  作者：Salehi, Asaad、Oertling, W. Anthony、Babcock, Gerald T.、Chang, Chi K.

  DOI：——

  日期：——