| 862996-16-5

• CAS: 862996-16-5
• 化学式: C₃₀H₇₀O₁₁Zr₃
• 分子量: 880.551
• InChiKey: CIMQFQQERLQCIN-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：

  乙醇 、 以 乙醇 为溶剂， 以58.7%的产率得到
  参考文献：
  名称：

  Methyltriskaidecazirconates, Molecular Forms of Zirconia

  摘要：

  Repeated methanolysis of [Zr3O](OPrn)(10) followed by extraction and crystallization from toluene yields material that is X-ray crystallographically indistinguishable from the compound previously formulated as [Zr13O8](OMe)(36). Elemental analysis and H-1 solution NMR spectroscopy strongly suggest that this material is a mixture of methyltriskaidecazirconates (MTZ) [Zr13O8](OMe)(x)(OH)(36-x) x(av) similar to 20, that readily cocrystallize from hydrocarbon solution. These species have the metal-oxygen framework structure reported for [Zr13O8](OMe)(36), where the 13 zirconium and 32 bridging oxygen atoms comprise a fragment of the fluorite structure adopted by ZrO2 at elevated temperatures. Ethanolysis of [Zr3O](OPrn)(10) yields its ethyl analogue, [Zr3O](OEt)(10). Both trizirconates display temperature-dependent H-1 solution NMR spectra that are interpreted mechanistically in terms of rearrangement mechanisms involving trigonal twists at the octahedral zirconium centers.

  DOI：

  10.1021/ic048307c
• 作为产物：
  描述：

  丙醇 、 水 、 zircornium(IV) n-propoxide 以 丙醇 、 甲基环己烷 为溶剂， 以76%的产率得到
  参考文献：
  名称：

  Methyltriskaidecazirconates, Molecular Forms of Zirconia

  摘要：

  Repeated methanolysis of [Zr3O](OPrn)(10) followed by extraction and crystallization from toluene yields material that is X-ray crystallographically indistinguishable from the compound previously formulated as [Zr13O8](OMe)(36). Elemental analysis and H-1 solution NMR spectroscopy strongly suggest that this material is a mixture of methyltriskaidecazirconates (MTZ) [Zr13O8](OMe)(x)(OH)(36-x) x(av) similar to 20, that readily cocrystallize from hydrocarbon solution. These species have the metal-oxygen framework structure reported for [Zr13O8](OMe)(36), where the 13 zirconium and 32 bridging oxygen atoms comprise a fragment of the fluorite structure adopted by ZrO2 at elevated temperatures. Ethanolysis of [Zr3O](OPrn)(10) yields its ethyl analogue, [Zr3O](OEt)(10). Both trizirconates display temperature-dependent H-1 solution NMR spectra that are interpreted mechanistically in terms of rearrangement mechanisms involving trigonal twists at the octahedral zirconium centers.

  DOI：

  10.1021/ic048307c