(octaethylporphyrinato)(trichloroacetato)iron(III) trichloroacetic acid solvate | 244214-45-7

• 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) trichloroacetic acid solvate
• CAS: 244214-45-7
• 化学式: C₂HCl₃O₂*C₃₈H₄₄Cl₃FeN₄O₂
• 分子量: 914.387
• InChiKey: IXROISSWAMIQEG-SBYLDBAISA-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：

  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， 生成 (octaethylporphyrinato)(trichloroacetato)iron(III) trichloroacetic acid solvate
  参考文献：
  名称：

  Conformational diversity in (octaethylporphinato)(trichloroacetato)iron(III) derivatives

  摘要：

  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.

  DOI：

  10.1016/s0020-1693(99)00025-0