octahydrosilasesquioxane | 130081-64-0

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属有机体
• 英文名称: octahydrosilasesquioxane
• CAS: 130081-64-0
• 化学式: H₈O₁₂Si₈
• 分子量: 432.677
• InChiKey: POPVULPQMGGUMJ-ARTMBXPOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.01
• 重原子数：
  20.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  110.76
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  octasilsesquioxane 、 氘 在 Pd/C-catalyst 作用下， 以 正戊烷 为溶剂， 生成 octahydrosilasesquioxane
  参考文献：
  名称：

  PD-katalysierter氘- Austausch是八（silsesquioxan）H 8的Si 8 ö 12つd 8的Si 8 Ô 12

  摘要：

  Pd催化的八（倍半硅氧烷）H 8 Si 8 O 12到D 8 Si 8 O 12的氘交换

  DOI：

  10.1002/hlca.19900730318

文献信息

• Vibrations of H₈Si₈O₁₂, D₈Si₈O₁₂, and H₁₀Si₁₀O₁₅ As Determined by INS, IR, and Raman Experiments
  作者：Claudia Marcolli、Philippe Lainé,、René Bühler、Gion Calzaferri、John Tomkinson

  DOI：10.1021/jp962742d

  日期：1997.2.1

  A detailed study of the vibrational structure of the silasesquioxanes H8Si8O12 and H10S10O15 based on INS, IR, and Raman spectra and on a normal-coordinate analysis is reported. The inelastic neutron scattering (INS) spectrum of crystalline H8Si8O12 is in good agreement with the optical data and allowed the assignment of optically forbidden transitions. The previously published force field, determined from IR and Raman data of H8Si8O12 and D8Si8O12, provided a good fit to the INS frequencies and intensities except in the O-Si-H bending region, which is sensitive to intermolecular interactions. The INS spectrum, a comparison of the Raman spectra of dissolved and solid H8Si8O12, and published diffraction data were used to analyse the influence of crystal packing. A modified force field was developed which is adapted to crystalline H8Si8O12 and distinguishes between O-Si-H bending force constants for the axial and the equatorial hydrogen atoms. Excellent agreement with all spectra was thus obtained. This force field was also applied to the INS spectra of H10Si10O15 and D8Si8O12. Based on a normal-coordinate analysis of the INS data, the total mean-square displacements (msd) of the hydrogen atoms of H8Si8O12 were extracted as well as limits for the total msd of the silicon atoms. The msd's and the neutron diffraction values are in good agreement, showing that no or very little static disorder is present in crystalline H8Si8O12. Based on the msd's, the lowest internal torsional frequency was estimated to be 41 +/- 7 cm(-1).