Co(2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrinate)(acetate) | 1241777-74-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: Co(2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrinate)(acetate)
• CAS: 1241777-74-1
• 化学式: C₃₄H₃₉CoN₄O₂
• 分子量: 594.702
• InChiKey: RQUUAVIOWFXOLB-FVZPTBRNSA-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

• 作为反应物：
  描述：

  吡啶 、 Co(2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrinate)(acetate) 以 苯 为溶剂， 生成 [Co(2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrinate)(pyridine)][acetate]
  参考文献：
  名称：

  Structure and properties of cobalt(III) porphyrinate molecular complexes

  摘要：

  By combined calculation and spectral methods the structure and properties of the molecular complexes of cobaltoctaalkylporphyrin in benzene were studied. Geometric and energy characteristics of the optimized molecules of cobalt porphyrinate and its molecular complexes were calculated. Their stability and degree of deformation were evaluated. It was established that the process of axial coordination is accompanied by the reduction of cobalt. Interrelation between the stability of the cobalt porphyrinate complexes and the nature of the base was noted. A change in the degree of deformation of the porphyrin ligand in the course of reaction was shown. Correlations between the calculation data and the value of the equilibrium constant of the axial coordination reaction were obtained.

  DOI：

  10.1134/s1070363210010196
• 作为产物：
  描述：

  2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin 、 cobalt(II) acetate 以 乙腈 为溶剂， 生成 Co(2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrinate)(acetate)
  参考文献：
  名称：

  Structure and properties of cobalt(III) porphyrinate molecular complexes

  摘要：

  By combined calculation and spectral methods the structure and properties of the molecular complexes of cobaltoctaalkylporphyrin in benzene were studied. Geometric and energy characteristics of the optimized molecules of cobalt porphyrinate and its molecular complexes were calculated. Their stability and degree of deformation were evaluated. It was established that the process of axial coordination is accompanied by the reduction of cobalt. Interrelation between the stability of the cobalt porphyrinate complexes and the nature of the base was noted. A change in the degree of deformation of the porphyrin ligand in the course of reaction was shown. Correlations between the calculation data and the value of the equilibrium constant of the axial coordination reaction were obtained.

  DOI：

  10.1134/s1070363210010196