[Zr(η5-C5H4SiMe2(t-Bu))(η5-C5H5)(CH2C6H5)](1+) | 597564-93-7

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: [Zr(η5-C5H4SiMe2(t-Bu))(η5-C5H5)(CH2C6H5)](1+)
• 英文别名: [zirconium (η5-tert-butyldimethylsilylcyclopentadienyl)cyclopentadienyl)(benzyl)](1+)
• CAS: 597564-93-7
• 化学式: C₅H₅*C₇H₇*C₁₁H₁₉Si*Zr
• 分子量: 426.809
• InChiKey: CVSYDHHPCTYDCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.39
• 重原子数：
  25.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  zirconium (η5-tert-butyldimethylsilylcyclopentadienyl)(cyclopentadienyl)(dibenzyl) 在 B(C₆F₅)3 作用下， 以 二氯甲烷-D2 为溶剂， 生成 [Zr(η5-C5H4SiMe2(t-Bu))(η5-C5H5)(CH2C6H5)](1+)
  参考文献：
  名称：

  tert-Butylsilylcyclopentadienyl Group 4 metal complexes

  摘要：

  New Group 4 metal t-butyldimethylsilyleyclopentadienyl complexes [MCpCp'Cl-2] (Cp = eta(5)-C5H5 : Cp' = eta(5)'-C5H4SiMe2',Bu; M = Ti 4, Zr 5, Hf 6) were prepared by reaction of 1 equiv. of the lithium (2) and thallium (3) salts of t-butyldimethylsilylcyclopentadiene I with the monocyclopentadienyl complexes [MCpCl3. DME] (M = Zr, Hf) and [TiCpCl3], respectively, A similar reaction using ZrCl4(THF)2 and HfCl4 with 2 equiv. of the lithium salt 2 gave the symmetric [MCp2Cl2] (M = Zr 7, Hf8) rnetallocenes. Alkylation of these compounds with 2 equiv. of MgRCl (R = Me. CH2Ph) and Li(CH2CMe2Ph) afforded the dialkyl complexes [MCpCp'R-2] (R = Me, M = Zr 9, Hf 10: R = CH2Ph. M = Ti 11. Zr 12. Hf 13). [ZrCp2(CH2Ph):] 14 and [ZrCpCp'(CH2CMe2Ph)(2)] 17, A Similar reaction of 5 with 1 equiv. of Mg(CH2Ph)Cl gave the monobenzyl compound [ZrCpCp'Cl(CH2Ph)] (15), Hydrolysis of 15 with a stoichiometric amount of water afforded the dinuclear mu-oxo compound [(ZrCpCp'Cl)(2)(mu-O)] (16). All of the new complexes reported were characterized by elemental analysis and H-1 and C-13 NMR spectroscopy and the molecular structures of 4 and 16 were determined by X-ray diffraction methods. Ethylene polymerization activities were measured for compounds 4-7. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01446-9