meso-bis((1-p-methoxybenzyl)indenyl)zirconium dichloride | 848344-87-6

• 英文名称: meso-bis((1-p-methoxybenzyl)indenyl)zirconium dichloride
• 英文别名: rac-bis((1-p-methoxybenzyl)indenyl)zirconium dichloride
• CAS: 848344-87-6
• 化学式: C₃₄H₃₀Cl₂O₂Zr
• 分子量: 632.741
• InChiKey: XIPQHDHMUQZBPJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  1-(对甲氧基苄基)茚 、 氯化锆(IV) 在 n-BuLi 作用下， 以 二氯甲烷 为溶剂， 生成 meso-bis((1-p-methoxybenzyl)indenyl)zirconium dichloride 、 meso-bis((1-p-methoxybenzyl)indenyl)zirconium dichloride
  参考文献：
  名称：

  Polymerization of ethene with zirconocene catalysts: an experimental and quantum chemical study of the influence of para-substituent in benzyl in bis{η5-(1-benzyl)indenyl}zirconium dichlorides

  摘要：

  The meso- and rac-like isomers of bis {eta(5)-(1-benzyl)indenyl) zirconium dichloride (5), bis {eta(5)-(1-para-methoxybenzyl)indenyl} zirconium dichloride (6), bis {eta(5)-(1-para-fluoro-benzyl)indenyl zirconium dichloride (7) and bis {eta(5)-(1-phenylethyl)indenyl} zirconium dichloride (8) were synthesized and isolated. Solid-state structures of meso- and rac-like 5 were determined by X-ray structure analysis. Polymerization properties of the methylaluminoxane (MAO) activated diastereomers of complexes 5-8 were studied in ethene polymerizations under different monomer concentrations. The rac-like isomer of 1-phenylethyl-substituted 8/MAO showed significantly higher activity than the 1-benzyl substituted analogs 5-7/MAO. In addition, rac-8/MAO behaves like a single center catalyst producing polyethene with narrow molar mass distribution (1.8-1.9), while diastereomers of 5-7/MAO produce polymers with molar mass distributions varying from 2.7 up to 10.3. The rac and meso-like isomers of 5-7/MAO have different response on the monomer concentration. Quantum chemical calculations suggest a strong interaction between the benzyl substituent and the electron deficient zirconium center. The phenyl metal coordination energies depend on the electronic properties of the para-substituent. In 8/MAO, due to the ethyl spacer, the coordination does not have a significant role and therefore much higher activity and single center polymerization behavior is observed. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2004.09.089