[Fe(octaethylporphyrinate)(Br)] | 41697-92-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [Fe(octaethylporphyrinate)(Br)]
• 英文别名: Fe(III)(OEP)Br
• CAS: 41697-92-1
• 化学式: C₃₆H₄₄BrFeN₄
• 分子量: 668.523
• InChiKey: DSFUYCDXFVTHMP-YAJYDHHFSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• 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：

  [Fe(octaethylporphyrinate)(Br)] 、 正丁胺 以 二氯甲烷 为溶剂， 生成 (octaethylporphyrinato)(n-butylamine)2iron(III)
  参考文献：
  名称：

  铁-二氢配合物在各种自旋，氧化和连接状态下的共振拉曼表征。1.与相应的铁-卟啉配合物的比较研究

  摘要：

  DOI：

  10.1021/j100281a011

文献信息

• [Fe(OEP^•)(X)]⁺ π-Cation Radicals:  Characterization and Spin−Spin Interactions
  作者：Charles E. Schulz、Hungsun Song、Anil Mislankar、Robert D. Orosz、Christopher A. Reed、Peter G. Debrunner、W. Robert Scheidt

  DOI：10.1021/ic961053d

  日期：1997.1.1

  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.