2,6-bis[zinc-15'-(3'',5''-di-tert-butylphenol)-3',7',13',17'-tetramethyl-2',8',12',18'-tetraethylporphin-5'-yl]-4-tert-buthylphenol*imidazole | 1151947-96-4

• 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: 2,6-bis[zinc-15'-(3'',5''-di-tert-butylphenol)-3',7',13',17'-tetramethyl-2',8',12',18'-tetraethylporphin-5'-yl]-4-tert-buthylphenol*imidazole
• CAS: 1151947-96-4
• 化学式: C₃H₄N₂*C₁₀₂H₁₂₂N₈OZn₂
• 分子量: 1675.0
• InChiKey: PVCRBGXMALLWGP-BDGADBGXSA-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：

  咪唑 、 2,6-bis[zinc-15'-(3'',5''-di-tert-butylphenol)-3',7',13',17'-tetramethyl-2',8',12',18'-tetraethylporphin-5'-yl]-4-tert-buthylphenol 以 苯 为溶剂， 生成 2,6-bis[zinc-15'-(3'',5''-di-tert-butylphenol)-3',7',13',17'-tetramethyl-2',8',12',18'-tetraethylporphin-5'-yl]-4-tert-buthylphenol*imidazole
  参考文献：
  名称：

  Synthesis and coordination properties of the zinc complex of dimeric porphyrin in reactions with imidazole, 2-methylimidazole, and the pyridine in benzene

  摘要：

  Dimeric porphyrin(2,6-bis[15'-(3 '',5 ''-di-tert-butylphenol)-3',7',13',17'-tetramethyl-2',8',12',18-tetraethylporphin-5'-yl] -4-ten-buthylphenol) and its binuclear zinc complex were obtained from 4,4'-dimethyl-3,3'-diethyldipyrrolylmethane, 2,6-diformyl-4-tert-butylphenol and 3,5-di-tert-buthylbenzaldehyde. Coordina-tion properties of dimeric zincporphyrin in the intermolecular reaction with nitrogen-containing bases (imidazole, 2-methylimidazole, and pyridine) in benzene were studied. Geometry and electronic structure of the zincporphyrin and its molecular complexes were calculated by a quantum-chemical method. Energy characteristics of the intermolecular reaction of the dimeric zincporphyrin with bases were determined. The calculated energies of the central metal atom interaction with the nitrogen atom of an extra-ligand agree well with the stability of the Zn-porphyrin molecular complexes. The influence of the deformation distortions of the porphyrin ligand on the strength of the inetal-extra-ligand sigma-bond was established.

  DOI：

  10.1134/s1070363208030250