chloro-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III) | 169311-70-0

• 英文名称: chloro-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III)
• CAS: 169311-70-0
• 化学式: C₄₄H₂₄Cl₅N₄Tl
• 分子量: 990.349
• InChiKey: DSXKLBCCUVJWAB-YKKPBKTHSA-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：

  chloro-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III) 、 silver(I) pentafluoropropionate 以 甲醇 、 二氯甲烷 为溶剂， 以74%的产率得到pentafluoropropionato-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III)
  参考文献：
  名称：

  Thallium complexes of meso -tetra-( p -chlorophenyl)porphyrin: trifluoroacetato-[ meso -tetra( p -chlorophenyl)porphyrinato]thallium(III) and pentafluoropropionato-[ meso -tetra( p -chlorophenyl)porphyrinato]thallium(III)

  摘要：

  The crystal structures of trifluoroacetato-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III), Tl[(p-Cl)(4)tpp](O2CCF3) (1), and pentafluoropropionato-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III) Tl[(p-Cl)(4)tpp](O2CCF2CF3) (2), were determined. The coordination sphere around the Tl3+ ion is described as five-coordinate regular square-based pyramid (RSBP) in which the apical site is occupied by an unidentate CF3CO2- ligand for 1 whereas the unidentate CF3CF2CO2- ligand occupies the axial site for 2. The plane of the four pyrrole nitrogen atoms [i.e., N(1)-N(4)1 strongly bonded to Tl3+ is adopted as a reference plane 4N. The Tl3+ is moderately out of the 4N plane; its displacement of 0.58 Angstrom (or 0.59 Angstrom) for 1 (or 2) is in the same direction as that of the trifluoroacetate oxygen for 1 (or pentafluoropropionate oxygen for 2). The free energy of activation at the coalescence temperature T-c for the intermolecular trifluoroacetate exchange for 1 in CD2Cl2 is found to be AG(178)(not equal) = 36.6 kJ/mol whereas the intermolecular pentafluoropropionate exchange for 2 in CD2Cl2 is determined to be AG(213)(not equal) = 41.5 kJ/mol through F-19 and C-13 NMR temperature-dependent measurements. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1387-7003(02)00715-3
• 作为产物：
  描述：

  acetato-[meso-tetra-(p-chlorophenyl)porphyrinato]thallium(III) 在 alumina 作用下， 以 二氯甲烷 为溶剂， 以84.7%的产率得到chloro-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III)
  参考文献：
  名称：

  Thallium complexes of meso -tetra-( p -chlorophenyl)porphyrin: trifluoroacetato-[ meso -tetra( p -chlorophenyl)porphyrinato]thallium(III) and pentafluoropropionato-[ meso -tetra( p -chlorophenyl)porphyrinato]thallium(III)

  摘要：

  The crystal structures of trifluoroacetato-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III), Tl[(p-Cl)(4)tpp](O2CCF3) (1), and pentafluoropropionato-[meso-tetra(p-chlorophenyl)porphyrinato]thallium(III) Tl[(p-Cl)(4)tpp](O2CCF2CF3) (2), were determined. The coordination sphere around the Tl3+ ion is described as five-coordinate regular square-based pyramid (RSBP) in which the apical site is occupied by an unidentate CF3CO2- ligand for 1 whereas the unidentate CF3CF2CO2- ligand occupies the axial site for 2. The plane of the four pyrrole nitrogen atoms [i.e., N(1)-N(4)1 strongly bonded to Tl3+ is adopted as a reference plane 4N. The Tl3+ is moderately out of the 4N plane; its displacement of 0.58 Angstrom (or 0.59 Angstrom) for 1 (or 2) is in the same direction as that of the trifluoroacetate oxygen for 1 (or pentafluoropropionate oxygen for 2). The free energy of activation at the coalescence temperature T-c for the intermolecular trifluoroacetate exchange for 1 in CD2Cl2 is found to be AG(178)(not equal) = 36.6 kJ/mol whereas the intermolecular pentafluoropropionate exchange for 2 in CD2Cl2 is determined to be AG(213)(not equal) = 41.5 kJ/mol through F-19 and C-13 NMR temperature-dependent measurements. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1387-7003(02)00715-3