H(OH)(t-Bu2MeSi)SiCH(t-Bu2MeSi)Ad | 1404552-96-0

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: H(OH)(t-Bu2MeSi)SiCH(t-Bu2MeSi)Ad
• 英文别名: [1-Adamantyl-[[ditert-butyl(methyl)silyl]-hydroxysilyl]methyl]-ditert-butyl-methylsilane；[1-adamantyl-[[ditert-butyl(methyl)silyl]-hydroxysilyl]methyl]-ditert-butyl-methylsilane
• CAS: 1404552-96-0
• 化学式: C₂₉H₆₀OSi₃
• 分子量: 509.051
• InChiKey: APIDPFCEKDRECE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.26
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  在 水 作用下， 以 四氢呋喃 、 苯 为溶剂， 生成 H(t-Bu2MeSi)Si=C(t-Bu2MeSi)Ad 、 H(OH)(t-Bu2MeSi)SiCH(t-Bu2MeSi)Ad
  参考文献：
  名称：

  Synthesis of Silenyllithiums Li(R′₃Si)Si═C(SiR₃)(1-Ad) via Transient Silyne–Silylidene Intermediates

  摘要：

  The first two lithium silenides, Li(tBu(2)MeSi)-Si=C(SiMetBu(2))(1-Ad) (1) and Li(tBuMe(2)Si)Si=C(SiMetBu(2))(1-Ad) (2) were prepared by THF addition to the corresponding lithium-silenolates, [(tBu(2)MeSi)(2)Si=C(OLi)(1-Ad)]center dot(R3SiLi) (3a: R3Si=tBu(2)MeSi, 313: R3Si=tBuMe(2)Si). 1 and 2 were crystallized, and their structures were determined by X-ray crystallography. This process requires the presence of both coaggregated silyllithium (R3SiLi) (3a and 3b) and THF. Based on reaction products and DFT calculations, it is suggested that elimination of tBu(2)MeSiOLi from 3a (or 3b) produces first the corresponding silyne intermediate which rearranges to the corresponding silylidene, which is then trapped by R3SiLi giving 1 (or 2).

  DOI：

  10.1021/ja308777v

文献信息

• Synthesis of Silenyllithiums Li(R′₃Si)Si═C(SiR₃)(1-Ad) via Transient Silyne–Silylidene Intermediates
  作者：Lieby Zborovsky、Roman Dobrovetsky、Mark Botoshansky、Dmitry Bravo-Zhivotovskii、Yitzhak Apeloig

  DOI：10.1021/ja308777v

  日期：2012.11.7

  The first two lithium silenides, Li(tBu(2)MeSi)-Si=C(SiMetBu(2))(1-Ad) (1) and Li(tBuMe(2)Si)Si=C(SiMetBu(2))(1-Ad) (2) were prepared by THF addition to the corresponding lithium-silenolates, [(tBu(2)MeSi)(2)Si=C(OLi)(1-Ad)]center dot(R3SiLi) (3a: R3Si=tBu(2)MeSi, 313: R3Si=tBuMe(2)Si). 1 and 2 were crystallized, and their structures were determined by X-ray crystallography. This process requires the presence of both coaggregated silyllithium (R3SiLi) (3a and 3b) and THF. Based on reaction products and DFT calculations, it is suggested that elimination of tBu(2)MeSiOLi from 3a (or 3b) produces first the corresponding silyne intermediate which rearranges to the corresponding silylidene, which is then trapped by R3SiLi giving 1 (or 2).