{NC5H4C5H4NFeC20H8N4(C6H5)4}(n) | 88325-02-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: {NC5H4C5H4NFeC20H8N4(C6H5)4}(n)
• CAS: 88325-02-4
• 化学式: C₁₀H₈N₂*C₄₄H₂₈N₄*Fe
• 分子量: 824.767
• InChiKey: MWEBKEDVKSHVGO-YKKPBKTHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.72
• 重原子数：
  61.0
• 可旋转键数：
  5.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4,4'-联吡啶 、 meso-tetraphenylporphyrin iron(III) chloride 在 sodium hydroxide 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成 {NC5H4C5H4NFeC20H8N4(C6H5)4}(n)
  参考文献：
  名称：

  Fe–TPP Coordination Network with Metalloporphyrinic Neutral Radicals and Face-to-Face and Edge-to-Face π–π Stacking

  摘要：

  Compound ([FeTPPbipy](center dot))(n) (TPP = meso-tetraphenylporphyrin and bipy = 4,4'-bipyridine) is the first example of a Fe-TPP-bipy coordination network, and it consists of 1D polymers packed through face-to-face and edge-to-face pi-pi interactions. The compound has been investigated by means of X-ray diffraction, IR, Mossbauer, UV-visible, and EPR spectroscopies, thermogravimetry, magnetic susceptibility measurements, and quantum-mechanical density functional theory (DFT) and time-dependent DFT calculations. The chemical formula for this compound can be confusing because it is compatible with Fe-II and TPP2- anions. However, the spectroscopic and magnetic properties of this compound are consistent with the presence of low-spin Fe-III ions and [FeTPPbipy](center dot) neutral radicals. These radicals are proposed to be formed by the reduction of metalloporphyrin, and the quantum-mechanical calculations are consistent with the fact that the acquired electrons are located on the phenyl groups of TPP.

  DOI：

  10.1021/ic4007372

文献信息

• Mezger, Martin; Hanack, Michael; Hirsch, Andreas, Chemische Berichte, 1991, vol. 124, p. 841 - 848
  作者：Mezger, Martin、Hanack, Michael、Hirsch, Andreas、Kleinwaechter, Joerg、Mangold, Klaus-Michael、Subramanian, L. Ramaswami

  DOI：——

  日期：——