(tetrakis(cyclohexyl)porphyrinogenato)iron(II) | 869779-63-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (tetrakis(cyclohexyl)porphyrinogenato)iron(II)
• CAS: 869779-63-5
• 化学式: C₄₀H₄₈FeN₄
• 分子量: 640.695
• InChiKey: WPZCWZHPPTYJNH-UHFFFAOYSA-N

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：

  (tetrakis(cyclohexyl)porphyrinogenato)iron(II) 在 Na/naphthalene 作用下， 以 not given 为溶剂， 生成 (tetrakis(cyclohexyl)porphyrinogenato)iron(III)
  参考文献：
  名称：

  Direct Incorporation of a Ferric Ion in the Porphyrinogen Core:  Tetrakis(cyclohexyl)iron Porphyrinogen Anion with Different Conformers and Its Reaction with Iodine

  摘要：

  Et4N[L"Fe-III](.)3DCM (1) is directly synthesized by adding ferric chloride into a solution of a lithium salt of tetrakis(cyclohexyl)-porphyrinogen (L"). [L"](4-) is a good chelating ligand for both Fe(III) and Fe(II) ions. It is an avid proton scavenger but not a reducing agent. 1 showed a magnetic moment (mu(eff)) of 4.3 mu(B) in the solid, which changed to 6.0 mu(B) in solution. This change in spin state is common for all iron porphrinogens. 1 showed polymorphism, and with pyridine in the lattice, it changed to Et4N-[L" Fe-III](DCM0.5Py1.5)-D-. (2), possessing two different conformers. Calculation of these conformers at the density functional theory level showed the relative energies of all d orbital changes in three conformers, highlighting the influence of the disposition of a peripheral ligand. Iodine oxidation of 1 yielded [L"Fe-Delta Delta(II)][(I3I2+.I3-)-I-.] (3) with the introduction of two C-alpha-C-alpha bonds with concomitant reduction of Fe(III) to Fe(II). Its mu(eff) (5.4 mu(B)) in the solid changed to 4.8 mu(B) in solution, suggesting a high spin state (S = 2) for Fe(II).

  DOI：

  10.1021/ic050890p
• 作为产物：
  描述：

  iron(II) chloride 、 tetrakis(cyclohexyl)porphyrinogen tetraanion 以 not given 为溶剂， 生成 (tetrakis(cyclohexyl)porphyrinogenato)iron(II)
  参考文献：
  名称：

  Direct Incorporation of a Ferric Ion in the Porphyrinogen Core:  Tetrakis(cyclohexyl)iron Porphyrinogen Anion with Different Conformers and Its Reaction with Iodine

  摘要：

  Et4N[L"Fe-III](.)3DCM (1) is directly synthesized by adding ferric chloride into a solution of a lithium salt of tetrakis(cyclohexyl)-porphyrinogen (L"). [L"](4-) is a good chelating ligand for both Fe(III) and Fe(II) ions. It is an avid proton scavenger but not a reducing agent. 1 showed a magnetic moment (mu(eff)) of 4.3 mu(B) in the solid, which changed to 6.0 mu(B) in solution. This change in spin state is common for all iron porphrinogens. 1 showed polymorphism, and with pyridine in the lattice, it changed to Et4N-[L" Fe-III](DCM0.5Py1.5)-D-. (2), possessing two different conformers. Calculation of these conformers at the density functional theory level showed the relative energies of all d orbital changes in three conformers, highlighting the influence of the disposition of a peripheral ligand. Iodine oxidation of 1 yielded [L"Fe-Delta Delta(II)][(I3I2+.I3-)-I-.] (3) with the introduction of two C-alpha-C-alpha bonds with concomitant reduction of Fe(III) to Fe(II). Its mu(eff) (5.4 mu(B)) in the solid changed to 4.8 mu(B) in solution, suggesting a high spin state (S = 2) for Fe(II).

  DOI：

  10.1021/ic050890p