(octaethylporphyrinato)(trichloroacetato)iron(III) | 128472-44-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (octaethylporphyrinato)(trichloroacetato)iron(III)
• 英文别名: (octaethylporphinato)Fe(OC(=O)CCl₃)；(OEP)Fe(OC(=O)CCl₃)
• CAS: 128472-44-6
• 化学式: C₃₈H₄₄Cl₃FeN₄O₂
• 分子量: 750.999
• InChiKey: XIXPJYGZRXTDHV-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

• 作为产物：
  描述：

  μ-oxo-bis[(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)] 、 三氯乙酸 以 二氯甲烷 为溶剂， 反应 0.75h， 以65%的产率得到(octaethylporphyrinato)(trichloroacetato)iron(III)
  参考文献：
  名称：

  五配位（por）Fe（OC（= O）R）化合物的制备及红外光谱电化学研究（por = TPP，OEP; R = CCl 3，CH 2 Cl）

  摘要：

  摘要合成并表征了三种五配位乙酸铁卟啉配合物（por）Fe（OC（= O）R）（por =卟啉二价阴离子； R = CCl 3，CH 2 Cl）。（TPP）Fe（OC（= O）CCl 3）（TPP =四苯基卟啉基二价阴离子）的晶体结构已通过X射线晶体学测定。（por）Fe（OC（= O）R）化合物的氧化还原行为已通过循环伏安法和红外光谱电化学研究。数据分析表明，（por）Fe（OC（= O）R）化合物的首次氧化是以卟啉为中心的过程，生成形式为（por +）Fe（OC（= O）R的π自由基阳离子），并且第一次还原可促进轴向乙酸酯配体从铁中心解离。

  DOI：

  10.1016/j.ica.2017.09.014

文献信息

• Uno, Tadayuki; Hatano, Keiichiro; Nishimura, Yoshifumi, Inorganic Chemistry, 1990, vol. 29, # 15, p. 2803 - 2807
  作者：Uno, Tadayuki、Hatano, Keiichiro、Nishimura, Yoshifumi、Arata, Yoji

  DOI：——

  日期：——
• Conformational diversity in (octaethylporphinato)(trichloroacetato)iron(III) derivatives
  作者：Teresa J Neal、Beisong Cheng、Jian-Guo Ma、John A Shelnutt、Charles E Schulz、W.Robert Scheidt

  DOI：10.1016/s0020-1693(99)00025-0

  日期：1999.8

  Treatment of [Fe(OEP)](2)O with trichloroacetic acid (2.5-fold excess) results in the formation of (octaethylporphinato)(trichloroacetato)iron(III). Various crystalline solvates can be isolated, depending on the crystallization solvent. Initial crystallization with CHCl3/hexanes resulted in the isolation of a monoclinic (P2(1)/n, Z = 4) unsolvated form, [Fe(OEP)(O2C2Cl3)]. This form contains two distinct porphyrin core conformations at the same lattice site; one is domed and the other is ruffled. Subsequent crystallizations with CHCl3/hexanes resulted in a new triclinic (P (1) over bar, Z=2) crystalline form, [Fe(OEP)(O2C2CL2)]. CHCl3; the porphyrin core is slightly ruffled. Crystallization with CH,Cl,/hexanes resulted in the isolation of yet another form (triclinic, P (1) over bar, Z = 4), [Fe(OEP)(O2C2Cl3)]. HO2C2Cl3, which contains two independent molecules in the unit cell; molecule A is modestly ruffled and molecule B is slightly saddled. All conformations form pi--pi: dimers in the solid state. Temperature-dependent magnetic susceptibility measurements showed that [Fe(OEP)(O2C2Cl3)]. CHCl3 contains a high-spin iron(III) center; the data for [Fe(OEP)(O2C2Cl3)]. HO2C2Cl3 are understood in terms of an admired intermediate-spin state (S = 3/2, 5/2) and are readily fit to a Maltempo model with a ground state multiplet containing about 78% S = 5/2 character and 22% S = 3/2 character. The structural data for [Fe(OEP)(O2C2Cl3)]. CHCl3 are consistent with the observed high-spin state, while data for [Fe(OEP)(O2C2Cl3)]. HO2C2Cl3 are consistent with the admired-spin iron(III) character. The observed core conformations have been described by a normal-coordinate structural decomposition method. (C) 1999 Elsevier Science S.A. All rights reserved.