1,1-diethynyl-1-silacyclobutane

• 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: 1,1-diethynyl-1-silacyclobutane
• 英文别名: 1,1-diethynylsilacyclobutane；1,1-diethynylsiletane
• 化学式: C₇H₈Si
• 分子量: 120.226
• InChiKey: PUFYBLKAFDMWRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.18
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  乙炔钠 、 1，1-二氯硅基环丁烷 以 乙醚 为溶剂， 以22%的产率得到1,1-diethynyl-1-silacyclobutane
  参考文献：
  名称：

  Efficient laser-induced generation and polymerization of the highly unsaturated compound diethynylsilene in the gas phase

  摘要：

  The CO2 laser photosensitized (SF6) decomposition of 1,1-diethynyl-1-silacyclobutane in the gas-phase involves a clean elimination of ethene to give a transient highly unsaturated diethynylsilene, which undergoes very efficient polymerization to yield saturated macromolecules with a cross-linked structure. The results reveal the very large enhancement of the ease of triple -C=C- bond polymerization for molecules containing proximal C=C and Si=CH2 bonds.

  DOI：

  10.1016/0022-328x(93)80321-2

文献信息

• The gas-phase molecular structure of 1,1-diethynylsilacyclobutane as determined by means of electron diffraction and ab initio calculations
  作者：Marwan Dakkouri、Martin Grosser

  DOI：10.1016/s0022-2860(02)00018-2

  日期：2002.6

  continuation of our systematic investigation of the effect of substituents on the ring geometry and dynamics in silacyclobutanes and in order to explore the role of the silicon atom as a mediator for electronic interactions between the attached fragments, we studied the molecular structure of 1,1-diethynylsilacyclobutane (DESCB) by means of gas-phase electron diffraction and ab initio calculations. The

  摘要 作为我们系统研究取代基对硅环丁烷环几何结构和动力学影响的继续，为了探索硅原子作为连接片段之间电子相互作用的介体的作用，我们研究了 1 的分子结构。 ,1-二乙炔基硅杂环丁烷 (DESCB) 通过气相电子衍射和从头计算。电子衍射数据的结构改进产生以下键长 ( ra ) 和键角（不确定度为 3σ）： r( Si – C )=1.874(2) A , r( Si – C )=1.817(1) A , r(– CC –)=1.209(1) A , r( C – C )=1.563(2) A , ∠(C–Si–C)=79.2(6)°, ∠( C–Si–C ) =106.5(6)°。发现孪晶 Si-CC 部分向外弯曲 3.1(15)°，皱折角确定为 30.0(15)°。明显短的 Si-C 键长（也由 ab initio 计算重现）可以合理化为三键的外部 π 电荷与硅原子上的 3pπ 轨道之间的电
• Spectra and structures of small ring compounds. LXIV. Raman and infrared spectra, vibrational assignment, and ab initio calculations of 1,1-diethynylsilacyclobutane
  作者：J.R. Durig、Wayne Zhao、T.S. Little、Xiang Zhu、M. Dakkouri、M. Grosser

  DOI：10.1016/0022-2860(94)08361-4

  日期：1994.12

  (3500−20 cm −1 ) and infrared (3500−50 cm −1 ) spectra of gaseous and solid 1,1-diethynylsilacyclobutane, c -C 3 H 6 Si(CCH) 2 , have been recorded. Additionally, the Raman spectrum of the liquid has been recorded and qualitative depolarization values have been obtained. These spectra have been interpreted on the basis of C s molecular symmetry where the ring is puckered and the two ethynyl groups are

  摘要 已经记录了气态和固态1,1-二乙炔基硅杂环丁烷c -C 3 H 6 Si(CCH) 2 的拉曼（3500-20 cm -1 ）和红外（3500-50 cm -1 ）光谱。此外，还记录了液体的拉曼光谱并获得了定性去极化值。这些光谱是根据 C s 分子对称性来解释的，其中环是褶皱的，两个乙炔基基本上是线性的。将基本振动频率的分配与通过使用 RHF/6-31G** 基组从头计算获得的力场进行比较。已经对硅杂环丁烷-d 0 和Si-d 2 同位素进行了类似的计算。对这些结果进行了讨论，并与一些相关分子的结果进行了比较。
• ——
  作者：M. G. Voronkov、L. V. Zhilitskaya、O. G. Yarosh、T. D. Burnashova、A. I. Albanov、L. V. Klyba

  DOI：10.1023/a:1012374900270

  日期：——

  Previously unknown 1,1-diethylnylsilacycloalkanes (CH2)(n)Si(C=CH)(2) (n = 3, 4) were prepared by the reaction of HC=CMgBr with 1,1-dichlorosilacycloalkanes (CH2)(n)SiCl2 (n = 3, 4). The reaction of (CH2)(4)Si(C=CMgBr)(2) with (CH2)(4)SiCl2 in THF under conditions of high dilution gives cyclo(tetramethylene)silethynes [(CH2)(4)SiC=C](4) with an admixture of cyclodi(tetramethylene)silethyne [(CH2)(4)SiC=C](2), The reaction of Me2Si(C=CSiMe2C=CMgBr)(2) with (CH2)(4)SiCl2 was used to prepare 1,1,4,4,7,7-hexamethyl-10,10-tetramethylene-1,4,4,10-tetrasilacyclododeca-2,5,8,11-tetrayne.