1,1-Dimethoxy-3,4-dimethyl-2,5-bis-trimethylsilanyl-1H-silole | 209474-09-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1-Dimethoxy-3,4-dimethyl-2,5-bis-trimethylsilanyl-1H-silole
• CAS: 209474-09-9
• 化学式: C₁₄H₃₀O₂Si₃
• 分子量: 314.647
• InChiKey: CICFEUNKDUNGKA-UHFFFAOYSA-N

物化性质

• 沸点：
  232.648±40.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  0.909±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1,1-Dimethoxy-3,4-dimethyl-2,5-bis-trimethylsilanyl-1H-silole 在 正丁基锂 、 Py(HF)x 、 水 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 6.75h， 生成
  参考文献：
  名称：

  Modification of the electronic structure of silole by the substituents on the ring silicon

  摘要：

  A series of 3,4-dimethyl-2,5-bis(trimethylsilyl)silo having various substituents on the ring silicon atom have been prepared and their UV absorption spectra have been determined. Their absorption maxima steadily shifted to longer wavelengths as the 1,1-substituents on the ring silicon atom become more electronegative. Ab initio calculations at the HF/6-31G(d) level of theory showed that the nature of the 1,1-substituents strongly affects the HOMO and LUMO energy levels of the silole ring mainly due to inductive effects. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00425-2
• 作为产物：
  描述：

  1-(三甲基硅基)丙炔 在 正丁基锂 、 二氯二茂锆 、 水 、 碘 作用下， 以 四氢呋喃 、 乙醚 、 正己烷 为溶剂， 反应 38.5h， 生成 1,1-Dimethoxy-3,4-dimethyl-2,5-bis-trimethylsilanyl-1H-silole
  参考文献：
  名称：

  Modification of the electronic structure of silole by the substituents on the ring silicon

  摘要：

  A series of 3,4-dimethyl-2,5-bis(trimethylsilyl)silo having various substituents on the ring silicon atom have been prepared and their UV absorption spectra have been determined. Their absorption maxima steadily shifted to longer wavelengths as the 1,1-substituents on the ring silicon atom become more electronegative. Ab initio calculations at the HF/6-31G(d) level of theory showed that the nature of the 1,1-substituents strongly affects the HOMO and LUMO energy levels of the silole ring mainly due to inductive effects. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00425-2

文献信息

• A One-Step Germole to Silole Transformation and a Stable Isomer of a Disilabenzene
  作者：Crispin R. W. Reinhold、Zhaowen Dong、Jan M. Winkler、Henning Steinert、Marc Schmidtmann、Thomas Müller

  DOI：10.1002/chem.201703955

  日期：2018.1.19

  Always expect the unexpected: An unprecedented germole to silole transformation opened the way for the synthesis of novel bicyclic silylenes that are stable derivatives of the global minimum on the C4Si2H6 potential energy surface.

  总是期待出乎意料的结果：前所未有的从胚芽到硅烷的转化为合成新型双环甲硅烷基打开了道路，这些双环甲硅烷基是C 4 Si 2 H 6势能面上全局最小值的稳定衍生物。