| 158639-18-0

• 分子结构分类: 有机化合物 - 碳氢化合物
• CAS: 158639-18-0
• 化学式: C₃₆H₄₄ClFeN₄
• 分子量: 624.072
• InChiKey: IHUQQXXGFMAZBX-GGWCJANSSA-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：

  iron(III)-acetylacetonate 、 2,3,6,7,12,13,16,17-octaethylporphycene 在 盐酸 作用下， 以 further solvent(s) 为溶剂， 以72%的产率得到
  参考文献：
  名称：

  Electrochemical, UV/Visible, and EPR Characterization of Metalloporphycenes Containing First-Row Transition Metals

  摘要：

  Porphycenes containing d(4) to d(10) first-row transition-metal ions are characterized by electrochemical, UV-visible spectroelectrochemical, and EPR measurements. The investigated compounds are represented by (OEPc)M where M = Co(II), Ni(II), Cu(II), or Zn(lI) and (OEPc)MCl where M = Mn(III) or Fe(III) and OEPc is the dianion of 2,3,6,7,12,13,16,17-octaethylporphycene. The metalloporphycenes exhibit electrochemical properties which are different upon reduction as compared to the corresponding metalloporphyrins, and this is attributed to the different symmetry (D-2h) and smaller cavity size of the porphycene ring. The HOMO-LUMO gap in the metalloporphycenes is nearly 400 mV smaller than in related complexes of (P)M(II) where P is the dianion of octaethylporphyrin (OEP) or tetraphenylporphyrin (TPP). However, like the porphyrins, the energy separation in the HOMO-LUMO gap of the porphycenes varies as a function of the size and electronegativity of the central metal ion. Electrochemical and EPR data on singly-reduced [(OEPc)M] show no evidence for the formation of a metal(I) oxidation state, and this is also the conclusion from analysis of the redox potentials. EPR spectra of electrogenerated [(OEPc)Zn](+.) and [(OEPc)Ni](+.) suggest the formation of an A(u)-type radical but with possible mixing of the closely-separated b(1u) orbitals. UV-visible data were used to verify several theoretical predictions, and an MO diagram is presented for the interpretation of the spectroscopic data.

  DOI：

  10.1021/j100097a014