(OAc)GaTPP | 105796-33-6

• 英文名称: (OAc)GaTPP
• CAS: 105796-33-6
• 化学式: C₄₆H₃₁GaN₄O₂
• 分子量: 741.501
• InChiKey: AAEIHCLULBNVQX-YKKPBKTHSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.96
• 重原子数：
  53.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.02
• 拓扑面积：
  94.11
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (OAc)GaTPP 在 盐酸 作用下， 反应 3.0h， 以90%的产率得到
  参考文献：
  名称：

  摘要：

  The formation of Ga3+, In3+, and Tl3+ tetraphenylporphine mixed-ligand complexes (X)MTPP + L = (X)M(L)TPP (X = Cl-, AcO-, acac; L = N-methylimidazole, imidazole, pyridine, 3,5-dimethylpyrazole, dimethylformamide) in chloroform was studied by spectrophotometric titration and quantum-chemical calculations. The stability of the Ga, In, and Tl porphyrin extra complexes was found to depend on the nature of the acido and nitrogen-containing ligands. The geometric and energetic characteristics of the complexes of six-coordinate gallium and indium porphyrins were calculated. Correlations between calculated and experimental energies of formation and Gibbs energies were found. The cis- and trans-effects of ligands in the extra complexes of metal porphyrins were explained.

  DOI：

  10.1023/a:1023455325461
• 作为产物：
  描述：

  tetraphenylporphyrin 、 alkaline earth salt of/the/ methylsulfuric acid 以 various solvent(s) 为溶剂， 反应 0.17h， 以92%的产率得到(OAc)GaTPP
  参考文献：
  名称：

  摘要：

  The formation of Ga3+, In3+, and Tl3+ tetraphenylporphine mixed-ligand complexes (X)MTPP + L = (X)M(L)TPP (X = Cl-, AcO-, acac; L = N-methylimidazole, imidazole, pyridine, 3,5-dimethylpyrazole, dimethylformamide) in chloroform was studied by spectrophotometric titration and quantum-chemical calculations. The stability of the Ga, In, and Tl porphyrin extra complexes was found to depend on the nature of the acido and nitrogen-containing ligands. The geometric and energetic characteristics of the complexes of six-coordinate gallium and indium porphyrins were calculated. Correlations between calculated and experimental energies of formation and Gibbs energies were found. The cis- and trans-effects of ligands in the extra complexes of metal porphyrins were explained.

  DOI：

  10.1023/a:1023455325461

文献信息

• Gallium(III) porphyrins: synthesis and physicochemical characteristics of halogeno gallium(III) porphyrins—X-ray crystal structure of chloro-(5,10,15,20-tetraphenylporphyrinato) gallium(III)
  作者：Athanassios Coutsolelos、Roger Guilard、Daniel Bayeul、Claude Lecomte

  DOI：10.1016/s0277-5387(00)81386-8

  日期：1986.1

  Chlorogallium(III) porphyrins [Ga(Por)Cl] were obtained in good yield by treating the corresponding free bases with gallium trichloride. The action of the hydrogen halides HX (X = F or I) on cloro derivatives Ga(Por)Cl led to the corresponding halogeno complexes Ga(Por)X. These derivatives were characterized on the basis of mass spectrometry, 1H NMR, and UV-visible data. The crystal structure of the title

  通过用三氯化镓处理相应的游离碱，可以得到高产率的氯鎓（III）卟啉[Ga（Por）Cl]。卤化氢HX（X = F或I）对氯代衍生物Ga（Por）Cl的作用导致形成相应的卤代配合物Ga（Por）X。这些衍生物是根据质谱，1 H NMR和紫外可见数据进行表征的。标题化合物的晶体结构已经通过X射线衍射法确定。C 44 N 4 H 28 GaCl [Ga（TPP）Cl]，F w = 717.9 g，四方，I m / m，a = 13.508（2）Å，c = 9.846（2）Å，V = 1797（3）埃3，ž = 2，d X = 1.326，μ=11.1厘米-1，˚F（000）= 736 ，室温，- [R （˚F）= 0.044，[R瓦特（˚F）为1237个的独特反射= 0.049。Ga（TPP）Cl与Fe（TPP）Cl是同构的：镓和氯原子均由晶体镜面统计平均。镓与氯的距离为2.196（2），而镓原子距离理想卟啉平面为0
• Kadish; Cornillon; Coutsolelos, Inorganic Chemistry, 1987, vol. 26, # 25, p. 4167 - 4173
  作者：Kadish、Cornillon、Coutsolelos、Guilard

  DOI：——

  日期：——