trans-hydroxo-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatogallium(III) | 894775-67-8

• 英文名称: trans-hydroxo-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatogallium(III)
• CAS: 894775-67-8
• 化学式: C₅₄H₄₂GaN₅O₃S
• 分子量: 910.748
• InChiKey: MLIOLZIIQUNKGS-UPGIEPRXSA-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：

  甲醇 、 trans-hydroxo-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatogallium(III) 、 水 以 二氯甲烷 为溶剂， 生成 trans-hydroxo-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatogallium(III) 0.5 aqua and 0.5 methanol solvate
  参考文献：
  名称：

  Metal complexes of 21-(4-tert-butyl-benzenesulfonamido)-5,10,15,20-tetraphenyl-porphyrin: Ga(N-p-NSO2C6H4tBu-tpp)(OH), Tl(N-p-NSO2C6H4tBu-tpp)(O2CCF3) and Zn(N-p-NSO2C6H4tBu-tpp) [tpp=5,10,15,20-tetraphenylporphyrinate]

  摘要：

  The crystal structures of trans-hydroxo-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatogallium(III) 0.5 aqua and 0.5 methanol solvate [Ga(N-p-(NSO2C6H4Bu)-Bu-t-tpp)(OH) center dot 0.5MeOH center dot 0.5H(2)O; 2 center dot 0.5MeOH center dot 0.5H(2)O], cis-trifluoroacetato-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatothallium(III) [Tl(N-p-(NSO2C6H4Bu)-Bu-t-tpp)(O2CCF3); 3] and N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatozinc(II) 0.7 methanol solvate [Zn(N-p-(NSO2C6H4Bu)-Bu-t-tpp) center dot 0.7MeOH; 4 center dot 0.7MeOH], were determined. The coordination sphere around Tl3+ ion in 3 is a distorted square-based pyramid in which the apical site is occupied by a chelating bidentate CF3CO2- group, whereas for the Ga3+ ion in 2, it is a distorted trigonal bipyramid with N(2), N(4), and O(1) lying in the equatorial plane. The geometry around Zn2+ in 4 is a distorted square planar. The free energy of activation at the coalescence temperature T-c for the intermolecular trifluoroacetate exchange process for 3 in CD2Cl2 is found to be Delta G(223)(double dagger) = 46.3 kJ/mol through F-19 NMR variable temperature measurements.In the slow-exchange region, the CF3 and carbonyl (CO) carbons of the CF3CO2- group of 3 in CD(2)C(l)2 are separately located at 6 115.9 [(3)J(Tl-C-13) = 155 Hz] and 160.2 [(2)J(Tl-C-13) = 81 Hz] at -90 degrees C. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.12.006
• 作为产物：
  描述：

  gallium(III) oxide 、 21-(4-tert-butyl-benzenesulfonamido)-5,10,15,20-tetraphenyl-porphyrin 在 Na(CH₃CO₂) 作用下， 以 溶剂黄146 为溶剂， 以65%的产率得到trans-hydroxo-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatogallium(III)
  参考文献：
  名称：

  Metal complexes of 21-(4-tert-butyl-benzenesulfonamido)-5,10,15,20-tetraphenyl-porphyrin: Ga(N-p-NSO2C6H4tBu-tpp)(OH), Tl(N-p-NSO2C6H4tBu-tpp)(O2CCF3) and Zn(N-p-NSO2C6H4tBu-tpp) [tpp=5,10,15,20-tetraphenylporphyrinate]

  摘要：

  The crystal structures of trans-hydroxo-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatogallium(III) 0.5 aqua and 0.5 methanol solvate [Ga(N-p-(NSO2C6H4Bu)-Bu-t-tpp)(OH) center dot 0.5MeOH center dot 0.5H(2)O; 2 center dot 0.5MeOH center dot 0.5H(2)O], cis-trifluoroacetato-N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatothallium(III) [Tl(N-p-(NSO2C6H4Bu)-Bu-t-tpp)(O2CCF3); 3] and N-p-tert-butylbenzenesulfonylimido-meso-tetraphenylporphyrinatozinc(II) 0.7 methanol solvate [Zn(N-p-(NSO2C6H4Bu)-Bu-t-tpp) center dot 0.7MeOH; 4 center dot 0.7MeOH], were determined. The coordination sphere around Tl3+ ion in 3 is a distorted square-based pyramid in which the apical site is occupied by a chelating bidentate CF3CO2- group, whereas for the Ga3+ ion in 2, it is a distorted trigonal bipyramid with N(2), N(4), and O(1) lying in the equatorial plane. The geometry around Zn2+ in 4 is a distorted square planar. The free energy of activation at the coalescence temperature T-c for the intermolecular trifluoroacetate exchange process for 3 in CD2Cl2 is found to be Delta G(223)(double dagger) = 46.3 kJ/mol through F-19 NMR variable temperature measurements.In the slow-exchange region, the CF3 and carbonyl (CO) carbons of the CF3CO2- group of 3 in CD(2)C(l)2 are separately located at 6 115.9 [(3)J(Tl-C-13) = 155 Hz] and 160.2 [(2)J(Tl-C-13) = 81 Hz] at -90 degrees C. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.12.006