bis[1-ethyl-3-indenyl]methane | 638167-49-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: bis[1-ethyl-3-indenyl]methane
• 英文别名: 1-ethyl-3-[(3-ethyl-3H-inden-1-yl)methyl]-1H-indene
• CAS: 638167-49-4
• 化学式: C₂₃H₂₄
• 分子量: 300.444
• InChiKey: IZQWSIPGSOGZJV-UHFFFAOYSA-N

物化性质

• 沸点：
  451.1±40.0 °C(Predicted)
• 密度：
  1.041±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 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：

  三甲基氯化锡 、 bis[1-ethyl-3-indenyl]methane 在 n-C₄H₉Li 作用下， 以 乙醚 、 正己烷 为溶剂， 以70%的产率得到bis[3-ethyl-3-(trimethylstannyl)indenyl]methane
  参考文献：
  名称：

  Tailoring the Metallocene Structure To Obtain LLDPE by Ethene Homopolymerization: An Experimental and Theoretical Study

  摘要：

  The mechanism of formation of branched polyethylene in the polymerization promoted by meso-metallocene/MAO systems has been investigated by combining DFT calculations and experimental results on differently featured meso-zirconocenes. A possible explanation for the required meso structure in the formation of branches considers a competition of ethene insertion and beta-hydrogen transfer to the monomer. General mechanistic considerations in order to design catalytic systems able to synthesize LLDPE by ethene homopolymerization have been outlined.

  DOI：

  10.1021/om7006562
• 作为产物：
  描述：

  聚合甲醛 、 1-乙基-1H-茚 在 sodium ethanolate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 bis[1-ethyl-3-indenyl]methane
  参考文献：
  名称：

  Regiochemistry of the Styrene Insertion with CH₂-Bridged ansa-Zirconocene-Based Catalysts

  摘要：

  eMethylenebis(indenyl)zirconium dichloride substituted in C(3), activated by methylalumoxane, is able to give polystyrene and ethylene-styrene copolymers. In this study hydrooligomers, whose structure, determined by C-13 NMR and GC-MS techniques, gives information about the regiochemistry and the stereochemistry of styrene insertion, have been purposefully prepared. The regiochemistry of the styrene insertion is related to the encumbrance of substituents in C(3). rac-[Methylene-(3-R-1-indenyl)(2)]ZrCl2 with R = H, CH3, or CH2CH3 induces a prevailingly secondary styrene insertion into the zirconium-carbon bond. With increasing the substituent's steric hindrance (R = CH(CH3)(2)), regiochemistry inversion occurs and the primary insertion becomes prevailing. The analysis of ethylene-styrene copolymers obtained in the presence of the different catalysts allows confirming the correlation between regiochemistry and comonomers' reactivity. Besides, also the stereospecificity can be evaluated from the structure of the hydrotrimers, when the insertion is primary. Whereas the isospecificity in the absence of substituents (secondary insertion) and in the presence of the tert-butyl substituent (primary insertion) is well-known, a surprising syndiospecificity is observed when the indenyl ligand bears the isopropyl substituent in C(3).

  DOI：

  10.1021/ma034818r