2,2-dideuterio-1,1,1-trimethyl-2-phenyldisilane | 173378-54-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,2-dideuterio-1,1,1-trimethyl-2-phenyldisilane
• CAS: 173378-54-6
• 化学式: C₉H₁₆Si₂
• 分子量: 182.381
• InChiKey: BBSJLSBCBPEHTR-KBMKNGFXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.32
• 重原子数：
  11.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  2,2-dideuterio-1,1,1-trimethyl-2-phenyldisilane 、 (deuterioethynyl)magnesium chloride 在 三氟甲磺酸 作用下， 生成 2,2-dideuterio-2-(deuterioethynyl)-1,1,1-trimethyldisilane
  参考文献：
  名称：

  Silacyclopropyne: Matrix Spectroscopic Identification and ab Initio Investigations

  摘要：

  Matrix-isolated 1-silacyclopropenylidene (7) has been generated by pulsed flash pyrolysis of 2-ethynyl-1,1,1 -trimethyldisilane (4). By subsequent photolysis 7 can be isomerized into ethynylsilanediyl (5), vinylidenesilanediyl (8), and silacyclopropyne (9). The identification of the C2H2Si isomers and their C-13 and D isotopomers is based on the comparison of their experimental and calculated (MP2/6-31G**) infrared spectra. In case of 9, the first example of a ''formal'' cyclopropyne, the definitive assignment of the structure was only possible by studying C-13 isotopomers. Detailed ab initio calculations have been carried out in order to understand the unique bonding situation in 9. It is found that the Lewis structure 9B, where the dashed line indicates an electron pair which occupies a CC nonbonding orbital, is the best possible compromise to describe the electronic structure of 9 correctly. The value of 6.2 kcal mol(-1) for the barrier of 9 to the planar transition structure 13 represents the lowest inversion barrier of tetra-coordinated silicon described so far.

  DOI：

  10.1021/ja00156a008
• 作为产物：
  描述：

  1,1-dibromo-2,2,2-trimethyl-1-phenyldisilane 在 LiD₄ 作用下， 生成 2,2-dideuterio-1,1,1-trimethyl-2-phenyldisilane
  参考文献：
  名称：

  Maier, Guenther; Pacl, Harald; Reisenauer, Hans Peter, Angewandte Chemie, 1995, vol. 107, # 13/14, p. 1627 - 1629

  摘要：

  DOI：

文献信息

• Silylenes of the Elemental Composition C2H4Si2: Generation and Matrix-Spectroscopic Identification
  作者：Günther Maier、Hans Peter Reisenauer、Andreas Meudt

  DOI：10.1002/(sici)1099-0690(199807)1998:7<1291::aid-ejoc1291>3.0.co;2-m

  日期：1998.7

  (1), which was identified by comparison of experimental and calculated (BLYP-6-31G*) IR spectra for both, unlabeled 1 and its perdeuterated isotopomer. Upon irradiation of matrix-isolated silylsilacyclopropenylidene (1) a second C2H4Si2 isomer, namely (silylethynyl)silylene (4) was formed. However, no evidence could be found for the formation of disilatetrahedrane or 1,2- or 1,3-disilacyclobutadiene

  脉冲闪热解在组合具有三个前体分子（的基质隔离10，11，12导致形成silylsilacyclopropenylidene的（）1），其被鉴定通过实验的比较和计算的（BLYP-6-31G *）IR光谱两者，未标记的1及其全氘化的同位素。在基质分离的甲硅烷基硅烷基环丙烯基（1）的照射下，形成第二种C 2 H 4 Si 2异构体，即（甲硅烷基乙炔基）亚甲硅烷基（4）。然而，没有发现形成二硅四面体或1，2-或1，3-二硅环丁二烯的证据。
• Silacyclopropyne: Matrix Spectroscopic Identification and ab Initio Investigations
  作者：Guenther Maier、Harald Pacl、Hans Peter Reisenauer、Andreas Meudt、Rudolf Janoschek

  DOI：10.1021/ja00156a008

  日期：1995.12

  Matrix-isolated 1-silacyclopropenylidene (7) has been generated by pulsed flash pyrolysis of 2-ethynyl-1,1,1 -trimethyldisilane (4). By subsequent photolysis 7 can be isomerized into ethynylsilanediyl (5), vinylidenesilanediyl (8), and silacyclopropyne (9). The identification of the C2H2Si isomers and their C-13 and D isotopomers is based on the comparison of their experimental and calculated (MP2/6-31G**) infrared spectra. In case of 9, the first example of a ''formal'' cyclopropyne, the definitive assignment of the structure was only possible by studying C-13 isotopomers. Detailed ab initio calculations have been carried out in order to understand the unique bonding situation in 9. It is found that the Lewis structure 9B, where the dashed line indicates an electron pair which occupies a CC nonbonding orbital, is the best possible compromise to describe the electronic structure of 9 correctly. The value of 6.2 kcal mol(-1) for the barrier of 9 to the planar transition structure 13 represents the lowest inversion barrier of tetra-coordinated silicon described so far.
• Maier, Guenther; Pacl, Harald; Reisenauer, Hans Peter, Angewandte Chemie, 1995, vol. 107, # 13/14, p. 1627 - 1629
  作者：Maier, Guenther、Pacl, Harald、Reisenauer, Hans Peter

  DOI：——

  日期：——