[Zn(pyridine)(5,15-dipentyl-2,3,7,8,12,13,17,18-octamethylporphin)] | 1172640-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [Zn(pyridine)(5,15-dipentyl-2,3,7,8,12,13,17,18-octamethylporphin)]
• CAS: 1172640-63-9
• 化学式: C₄₃H₅₃N₅Zn
• 分子量: 705.317
• InChiKey: HLTUBTQDWVDSGV-GJEOQSDQSA-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

• 作为产物：
  描述：

  吡啶 、 zinc 5,15-dipentyl-2,3,7,8,12,13,17,18-octamethylporphin 以 苯 为溶剂， 生成 [Zn(pyridine)(5,15-dipentyl-2,3,7,8,12,13,17,18-octamethylporphin)]
  参考文献：
  名称：

  Structure and coordination properties of sterically strained meso-alkyl-substituted Zn porphyrin

  摘要：

  The formation of molecular complexes of zinc 5,15-dipentyl-2,3,7,8,12,13,17,18-octamethylporphin (ZnP) with nitrogen bases (L = 2-methylimidazole (2-Me-Im), imidazole (Im), pyridine (Py), 3,5-dimethylpyrazole (DMP), and dimethylformanmide (DMF)) was studied by spectrophotometric titration and quantum-chemical calculations. The stability constant was found to increase linearly with the basicity of the extra ligand and to be proportional to the shift of the fundamental absorption bands in the UV/Vis spectra. The structure of the compound formed as a result of the intermolecular interaction of the macrocyclic complex with a base was determined. The structures of zinc porphyrin and its extra complexes were optimized by the PM3 quantum chemical technique. The geometric and energetic characteristics of the compounds were obtained. A correlation between the calculated interaction energy of the central metal atom and the nitrogen atom of the extra ligand, on the one hand, and the stability of Zn porphyrin extra complexes, on the other hand, was established. The dependence of the zinc-extra ligand bond strength on the basicity of the additional molecular ligand was established. An effect of steric strain on the coordination properties of the metal porphyrin was noted.

  DOI：

  10.1134/s0036023608060156