(3-Bromo-propyl)-bis-(3-tert-butyl-cyclopenta-2,4-dienyl)-(3-chloro-propyl)-silane | 166970-56-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (3-Bromo-propyl)-bis-(3-tert-butyl-cyclopenta-2,4-dienyl)-(3-chloro-propyl)-silane
• CAS: 166970-56-5
• 化学式: C₂₄H₃₈BrClSi
• 分子量: 470.008
• InChiKey: UUSOVNOQZRVNLG-UHFFFAOYSA-N

物化性质

• 沸点：
  485.4±45.0 °C(predicted)
• 密度：
  1.11±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.67
• 重原子数：
  27.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 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：

  (3-Bromo-propyl)-bis-(3-tert-butyl-cyclopenta-2,4-dienyl)-(3-chloro-propyl)-silane 在 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 、 正戊烷 为溶剂， 反应 48.0h， 以99%的产率得到bis(cyclohexane-[b]-t-butylcyclopentadienyl)spirosilane
  参考文献：
  名称：

  ansa-Metallocene derivatives XXXII. Zirconocene complexes with a spirosilane bridge: syntheses, crystal structures and properties as olefin polymerization catalysts

  摘要：

  Chiral ansa-zirconocene complexes with a trimethylene link between the Si bridge atom and an alpha-position of each C-5 ring ligand were prepared; two representatives, with i-propyl and t-butyl groups as beta-substituents, were structurally characterized, The properties of these complexes with respect to MAO-activated propene polymerization were studied in comparison with those of their Me(2)Si-bridged analogs. The t-butyl-substituted spirosilane complex gives a polymer with relatively high content of 3,1-insertions. These increased regioirregularities appear to be associated with decreased coordination gap aperture and increased lateral extension angles of the spirosilane-bridged zirconocene complexes; this notion is supported by a molecular-mechanics analysis of alternative olefin-insertion transition states.

  DOI：

  10.1016/0022-328x(95)06073-6
• 作为产物：
  描述：

  烯丙基(二氯)(3-氯丙基)硅烷 以 四氢呋喃 、 正戊烷 为溶剂， 生成 (3-Bromo-propyl)-bis-(3-tert-butyl-cyclopenta-2,4-dienyl)-(3-chloro-propyl)-silane
  参考文献：
  名称：

  ansa-Metallocene derivatives XXXII. Zirconocene complexes with a spirosilane bridge: syntheses, crystal structures and properties as olefin polymerization catalysts

  摘要：

  Chiral ansa-zirconocene complexes with a trimethylene link between the Si bridge atom and an alpha-position of each C-5 ring ligand were prepared; two representatives, with i-propyl and t-butyl groups as beta-substituents, were structurally characterized, The properties of these complexes with respect to MAO-activated propene polymerization were studied in comparison with those of their Me(2)Si-bridged analogs. The t-butyl-substituted spirosilane complex gives a polymer with relatively high content of 3,1-insertions. These increased regioirregularities appear to be associated with decreased coordination gap aperture and increased lateral extension angles of the spirosilane-bridged zirconocene complexes; this notion is supported by a molecular-mechanics analysis of alternative olefin-insertion transition states.

  DOI：

  10.1016/0022-328x(95)06073-6