1,1-dicyclopentadienyl-1-silacyclopent-3-ene | 610782-08-6

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: 1,1-dicyclopentadienyl-1-silacyclopent-3-ene
• 英文别名: 1,1-Di(cyclopenta-2,4-dien-1-yl)-2,5-dihydrosilole
• CAS: 610782-08-6
• 化学式: C₁₄H₁₆Si
• 分子量: 212.367
• InChiKey: LHKCQFMRNZLUDO-UHFFFAOYSA-N

物化性质

• 沸点：
  285.1±9.0 °C(Predicted)
• 密度：
  1.02±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.0
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1,1-dicyclopentadienyl-1-silacyclopent-3-ene 、 氯化铪 在 n-butyllithium 作用下， 以 乙醚 、 正己烷 为溶剂， 以65%的产率得到dichloro(η5:η5-1,1-dicyclopentadienyl-1-silacyclopent-3-ene(2-))hafnium(IV)
  参考文献：
  名称：

  Syntheses, Structural Characterizations, and Catalytic Behavior of ansa-Metallocene Complexes Derived from 1,1-Dicyclopentadienyl-1-silacycloalkanes

  摘要：

  1,1-Dicyclopentadienyl-1-silacycloalkanes (2) were prepared by condensation of cyclopentadiene with appropriate 1,1-dichloro-1-silacycloalkanes [(cycl)SiCl2 (1); cycl = CnH2n, n = 3, 4, 5]. Dilithium salts of 2 were subsequently transformed into the corresponding ansa-metallocene complexes [ {eta:(5eta5)-Cp-2-(cycl)Si}MCl2] (M = Ti (3), Zr (4), Hf (5)). The molecular structures of 3b, 3c, 4b, and 4c were determined by X-ray crystallography. As a result of the formation of the siladicyclopentadienyl ring, the metal atoms in 3-5 exhibit distorted tetrahedral configurations with the two chloride atoms. DFT calculations established that the size of the bridge ring influenced the catalytic activity. Thus, the catalytic activity of the ansa-titanocene complexes was remarkably enhanced by the silacycloalkyl bridge due to their increased conformational stability (14 x 10(3) kg PE mol(cat)(-1) h(-1) for 3c). In addition, polyethylenes with high molecular weight such as M-w = (1.3-2.6) x 10(6) (M-w/M-n = 1.6-2.0 by GPC) were obtained with 3.

  DOI：

  10.1021/om030287j