1-benzyl-3-[2-(1H-inden-1-yl)ethyl]-1H-indene | 1243064-07-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: 1-benzyl-3-[2-(1H-inden-1-yl)ethyl]-1H-indene
• 英文别名: 3-benzyl-1-[2-(1H-inden-1-yl)ethyl]-1H-indene
• CAS: 1243064-07-4
• 化学式: C₂₇H₂₄
• 分子量: 348.488
• InChiKey: RAQOCNKGNDERJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 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-benzyl-3-[2-(1H-inden-1-yl)ethyl]-1H-indene 、 氯化锆(IV) 在 n-BuLi 作用下， 以 乙醚 、 正己烷 、 二氯甲烷 为溶剂， 以30%的产率得到ethyl(3-benzylindenyl)(2-methylbenz[e]indenyl)zirconium dichloride
  参考文献：
  名称：

  Rotating Benzyl Substituent in ansa-Bis(indenyl)zirconocenes Controls Propene Polymerization

  摘要：

  A series of benzyl-substituted, dual-site ansa-metallocenes were synthesized and characterized. Their isolated rac- and meso-diastereomers were studied in propene polymerization after methyl-aluminoxane or borate activation. Catalysts' polymerization behavior were investigated in various polymerization conditions, and produced polypropenes (PPs) were characterized with NMR, GPC, and DSC. The rac- and meso-diastereomers of these unsymmetric catalysts bearing a SiMe(2) bridge produced PP with similar activity, tacticity, and molar mass. According to quantum chemical calculations, the benzyl group in the catalysts can rotate, having significant energy minima. The reason that the diastereomers produce PP with similar molar mass is linked to these local energy minima and is further discussed.

  DOI：

  10.1021/om9009262
• 作为产物：
  描述：

  1,2-bis(indenyl)ethane 、 溴甲苯 在 正丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 以20%的产率得到1-benzyl-3-[2-(1H-inden-1-yl)ethyl]-1H-indene
  参考文献：
  名称：

  Rotating Benzyl Substituent in ansa-Bis(indenyl)zirconocenes Controls Propene Polymerization

  摘要：

  A series of benzyl-substituted, dual-site ansa-metallocenes were synthesized and characterized. Their isolated rac- and meso-diastereomers were studied in propene polymerization after methyl-aluminoxane or borate activation. Catalysts' polymerization behavior were investigated in various polymerization conditions, and produced polypropenes (PPs) were characterized with NMR, GPC, and DSC. The rac- and meso-diastereomers of these unsymmetric catalysts bearing a SiMe(2) bridge produced PP with similar activity, tacticity, and molar mass. According to quantum chemical calculations, the benzyl group in the catalysts can rotate, having significant energy minima. The reason that the diastereomers produce PP with similar molar mass is linked to these local energy minima and is further discussed.

  DOI：

  10.1021/om9009262