tri(naphthalen-1-yl)silanol compound with o-xylene (1:1) | 139276-42-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: tri(naphthalen-1-yl)silanol compound with o-xylene (1:1)
• 英文别名: Tri-naphthalen-1-yl-silanol; compound with o-xylene
• CAS: 139276-42-9
• 化学式: C₈H₁₀*C₃₀H₂₂OSi
• 分子量: 532.757
• InChiKey: CWYRMUGCCLNPSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.41
• 重原子数：
  40.0
• 可旋转键数：
  3.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  tri(naphthalen-1-yl)silanol compound with o-xylene (1:1) 生成 邻二甲苯 、 三(1-萘基)硅烷醇
  参考文献：
  名称：

  Complexation with hydroxy host compounds. 3. Structures and thermal analysis of the inclusion compounds of tri-1-naphthylsilanol with toluene, o-xylene, m-xylene, and p-xylene

  摘要：

  Crystal structures of tri(1-naphthyl)silanol with toluene (1:1) (1), o-xylene (1:1) (2), m-xylene (1:1) (3) and p-xylene (1:2) (4) have been determined and compared. Crystal data are as follows. 1: P1BAR, a = 9.465 (3) angstrom, b = 12.424 (2) angstrom, c = 13.344 (4) angstrom, alpha = 116.08 (2)-degrees, beta = 91.67 (2)-degrees, gamma = 92.27 (2)-degrees; Z = 2. 2:P1BAR, a = 9.399 (5) angstrom, b = 12.475 (6) angstrom, c = 13.577 (5) angstrom, alpha = 115.96 (4)-degrees, beta = 90.37 (4)-degrees, gamma = 92.77 (2)-degrees; Z = 2. 3: P1BAR, a = 11.974 (3) angstrom, b = 12.243 (2) angstrom, c = 12.317 (2) angstrom, alpha = 65.16 (1)-degrees, beta = 72.50 (2)-degrees, gamma = 61.85 (2)-degrees, Z = 2. 4: P1BAR, a = 9.315 (6) angstrom, b = 12.462 (1) angstrom, c = 15.901 (4) angstrom, alpha = 82.51 (2)-degrees, beta = 82.08 (4)-degrees, gamma = 87.25 (5)-degrees, Z = 2. Possible hydrogen bonding between the hydroxyl group of the host and the aromatic pi-electrons of the guests was observed and confirmed by shifts in the infrared spectra of the compounds. Thermal analysis revealed the strength of binding of the guest species. The intermolecular nonbonded potential energies were calculated and a correlation observed between these and the enthalpy change of guest release for 2 and 3. Thermogravimetry was used to evaluate the activation energy of the guest release reaction in 1-4.

  DOI：

  10.1021/jo00034a044
• 作为产物：
  描述：

  邻二甲苯 、 三(1-萘基)硅烷醇 以 氯仿 为溶剂， 生成 tri(naphthalen-1-yl)silanol compound with o-xylene (1:1)
  参考文献：
  名称：

  Complexation with hydroxy host compounds. 3. Structures and thermal analysis of the inclusion compounds of tri-1-naphthylsilanol with toluene, o-xylene, m-xylene, and p-xylene

  摘要：

  Crystal structures of tri(1-naphthyl)silanol with toluene (1:1) (1), o-xylene (1:1) (2), m-xylene (1:1) (3) and p-xylene (1:2) (4) have been determined and compared. Crystal data are as follows. 1: P1BAR, a = 9.465 (3) angstrom, b = 12.424 (2) angstrom, c = 13.344 (4) angstrom, alpha = 116.08 (2)-degrees, beta = 91.67 (2)-degrees, gamma = 92.27 (2)-degrees; Z = 2. 2:P1BAR, a = 9.399 (5) angstrom, b = 12.475 (6) angstrom, c = 13.577 (5) angstrom, alpha = 115.96 (4)-degrees, beta = 90.37 (4)-degrees, gamma = 92.77 (2)-degrees; Z = 2. 3: P1BAR, a = 11.974 (3) angstrom, b = 12.243 (2) angstrom, c = 12.317 (2) angstrom, alpha = 65.16 (1)-degrees, beta = 72.50 (2)-degrees, gamma = 61.85 (2)-degrees, Z = 2. 4: P1BAR, a = 9.315 (6) angstrom, b = 12.462 (1) angstrom, c = 15.901 (4) angstrom, alpha = 82.51 (2)-degrees, beta = 82.08 (4)-degrees, gamma = 87.25 (5)-degrees, Z = 2. Possible hydrogen bonding between the hydroxyl group of the host and the aromatic pi-electrons of the guests was observed and confirmed by shifts in the infrared spectra of the compounds. Thermal analysis revealed the strength of binding of the guest species. The intermolecular nonbonded potential energies were calculated and a correlation observed between these and the enthalpy change of guest release for 2 and 3. Thermogravimetry was used to evaluate the activation energy of the guest release reaction in 1-4.

  DOI：

  10.1021/jo00034a044