| 1072030-90-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• CAS: 1072030-90-0
• 化学式: C₆H₇N*C₃₂H₁₆MgN₈*H₂O
• 分子量: 647.981
• InChiKey: CBZWSGNHCUDIDL-UHFFFAOYSA-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

• 作为反应物：
  描述：

  在 氧气 作用下， 生成 C₆₄H₃₂Mg₂N₁₆O₂*4C₆H₇N
  参考文献：
  名称：

  Synthesis and characterisation of oxygenated magnesium phthalocyanine

  摘要：

  Two crystals of oxygenated magnesium phthalocyanine complex (MgPc)(2)O-2 with a composition of (MgPc)(2)O-2 center dot 2(MgPcDBU)center dot 2DBU - crystal 1 (DBU = 1,8-diazabicyclo[5.4.0]undec-7-ene) and (MgPc)(2)O-2-4(4-MePY) - crystal 2 were obtained. In both crystals the (MgPc)(2)O-2 molecule is centrosymmetric and exhibits similar conformation, but different to that in the gas phase as obtained by DFT calculations. The Mg centre of both MgPc molecules of (MgPc)(2)O-2 is 4+1 coordinated by four isoindole N atoms of Pc(2-) macrocycle in an equatorial position, and by oxygen atom of bridged dioxygen molecule in an axial position. Owing to the interaction of the electropositive Mg centre of MgPc molecules with the bridged dioxygen molecule, the Mg atom is significantly displaced (similar to 0.73 angstrom) from the plane defined by four isoindole N atoms of Pc(2-) macroring. In the MgPcDBU molecule in crystal 1 the interaction of Mg centre of MgPc with N atom of DBU in the axial position leads to the displacement of Mg from the N-4-plane by similar to 0.63 angstrom. The interactions of Mg centre of MgPc with dioxygen molecule forming the oxygenated (MgPc)(2)O-2 complex as well as the interactions of Mg centre of MgPc with N atom of DBU forming MgPcDBU complex lead a distortion of a planar Pc(2-) macrocycle to the saucer-shape form. The displacement of Mg from the N-4-plane as well as the distortion of Pc(2-) macrocycle from planar conformation is more pronounced in the crystals than that in the gas phase structure. Both crystals were also characterised by the thermal analysis. EPR and magnetic susceptibility measurement show the diamagnetic character (no net unpaired electrons) of oxygenated (MgPc)(2)O-2 complex. The calculated three-dimensional MESP maps are helpful for understanding of the interactions between the MgPc and dioxygen molecule forming the oxygenated (MgPc)(2)O-2 complex. The 3D MESP maps are also helpful for understanding the arrangement of molecules in a solid (crystal). (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.03.065
• 作为产物：
  描述：

  4-甲基吡啶 、 magnesium 2,9⁽¹⁰⁾,16⁽¹⁷⁾,23⁽²⁴⁾-tetra-tert-butyl-phthalocyanine 以 水 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  Synthesis and characterisation of oxygenated magnesium phthalocyanine

  摘要：

  Two crystals of oxygenated magnesium phthalocyanine complex (MgPc)(2)O-2 with a composition of (MgPc)(2)O-2 center dot 2(MgPcDBU)center dot 2DBU - crystal 1 (DBU = 1,8-diazabicyclo[5.4.0]undec-7-ene) and (MgPc)(2)O-2-4(4-MePY) - crystal 2 were obtained. In both crystals the (MgPc)(2)O-2 molecule is centrosymmetric and exhibits similar conformation, but different to that in the gas phase as obtained by DFT calculations. The Mg centre of both MgPc molecules of (MgPc)(2)O-2 is 4+1 coordinated by four isoindole N atoms of Pc(2-) macrocycle in an equatorial position, and by oxygen atom of bridged dioxygen molecule in an axial position. Owing to the interaction of the electropositive Mg centre of MgPc molecules with the bridged dioxygen molecule, the Mg atom is significantly displaced (similar to 0.73 angstrom) from the plane defined by four isoindole N atoms of Pc(2-) macroring. In the MgPcDBU molecule in crystal 1 the interaction of Mg centre of MgPc with N atom of DBU in the axial position leads to the displacement of Mg from the N-4-plane by similar to 0.63 angstrom. The interactions of Mg centre of MgPc with dioxygen molecule forming the oxygenated (MgPc)(2)O-2 complex as well as the interactions of Mg centre of MgPc with N atom of DBU forming MgPcDBU complex lead a distortion of a planar Pc(2-) macrocycle to the saucer-shape form. The displacement of Mg from the N-4-plane as well as the distortion of Pc(2-) macrocycle from planar conformation is more pronounced in the crystals than that in the gas phase structure. Both crystals were also characterised by the thermal analysis. EPR and magnetic susceptibility measurement show the diamagnetic character (no net unpaired electrons) of oxygenated (MgPc)(2)O-2 complex. The calculated three-dimensional MESP maps are helpful for understanding of the interactions between the MgPc and dioxygen molecule forming the oxygenated (MgPc)(2)O-2 complex. The 3D MESP maps are also helpful for understanding the arrangement of molecules in a solid (crystal). (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.03.065