[ZrCl2(1-(CH3)2Si(3-η5-C9H5(C4H9)))2] | 946573-49-5

• 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: [ZrCl2(1-(CH3)2Si(3-η5-C9H5(C4H9)))2]
• 英文别名: [Zr(1-Me2Si(3-η5-C9H5nBu)2)Cl2]；bis(3-butylinden-1-id-1-yl)-dimethylsilane;dichlorozirconium(2+)
• CAS: 946573-49-5
• 化学式: C₂₈H₃₄Cl₂SiZr
• 分子量: 560.793
• InChiKey: JKZOHMAUGFRIPZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  8.32
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [ZrCl2(1-(CH3)2Si(3-η5-C9H5(C4H9)))2] 、 甲基溴化镁 以 四氢呋喃 为溶剂， 以42%的产率得到[Zr(1-Me2Si(3-η5-C9H5nBu)2)Me2]
  参考文献：
  名称：

  Activation process of 3-alkyl-substituted ansa-bis(indenyl) zirconocenes by MAO

  摘要：

  The ansa-indene compound {1-Me2Si(3-C9H6Et)(2)} (1) was prepared by alkylation of the unsubstituted ansa-indene. This compound was converted. by reaction with nBuLi, to the dilithium compound [Li-2{1-Me2Si(3-C9H5Et)(2)}] (2). ansa-Zirconocene [Zr{1-Me2Si(3-eta(5)-C9H5Et)(2)}Cl-2] (3) was prepared by the reaction of ZrCl4 with 2 in ether/toluene at -78 degrees C. The molecular structure of meso-3 was determined by single crystal X-ray diffraction studies. The ansa-zirconocene 3 exhibits a greater activity in ethylene polymerization than reference complexes such as [Zr{1-Me2Si(eta(5)-C9H6)(2)}Cl-2] and [Zr{1-C2H4(eta(5)-C9H5)(2)}Cl-2] and, in addition, it maintained a reasonable level of activity after 12h of contact with MAO solution. Furthermore, the different elementary steps in the activation process of ethylene polymerization for substituted complexes [Zr{1-Me2Si(3-eta(5)-C9H5R)(2)}Cl-2] (R=Et 3, Me 4, nPr 5 and nBu 6) by commercial methylaluminoxane (MAO) have been studied by UV-vis spectroscopy. Addition of MAO in large excess ([Al]/[Zr] = 2000) at -78 degrees C yields a previously unreported intermediate in the activation process of metallocenes: this intermediate has an absorption band centered at lambda = 639 nm. We report here the influence of the type of catalyst, ring substitution, type of cocatalyst and addition of THF on the activation process of these metallocenes. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2006.07.041
• 作为产物：
  描述：

  、 氯化锆(IV) 以 乙醚 、 甲苯 为溶剂， 以35%的产率得到[ZrCl2(1-(CH3)2Si(3-η5-C9H5(C4H9)))2]
  参考文献：
  名称：

  Synthesis, Characterization, and Catalytic Properties of ansa ‐Zirconocenes [Zr{1‐Me ₂ Si(3‐η ⁵ ‐C ₉ H ₅ R) ₂ }Cl ₂ ] (R = Me, n Pr, n Bu, and Bz)

  摘要：

  AbstractThe ansa‐indene ligands {1‐Me2Si(3‐C9H6R)2} [R = Me (1), nPr (2), nBu (3), and Bz (4)] were prepared by alkylation of the unsubstituted ansa‐indene. These ligands were converted, by reaction with nBuLi, to the di‐lithium compounds [Li2{1‐Me2Si(3‐C9H5R)2}] [R = Me (5), nPr (6), nBu (7), and Bz (8)]. ansa‐Zirconocenes, [Zr{1‐Me2Si(3‐η5‐C9H5R)2}Cl2] [R = Me (9), nPr (10), nBu (11), and Bz (12)], have been prepared by the reaction of ZrCl4 with 5–8 in diethyl ether/toluene at–78 °C. The molecular structure of meso‐[Zr{1‐Me2Si[3‐η5‐C9H5(CH3)]2}Cl2] (9) and rac‐[Zr{1‐Me2Si[3‐η5‐C9H5(CH2CH2CH3)]2}Cl2] (10) have been determined by single‐crystal X‐ray diffraction studies. Ethylene polymerization catalysis has been studied for complexes 9–12 as a mixture of meso and rac isomers in the presence of methylaluminoxane (MAO) as cocatalyst. Complexes 9–12 exhibit high activities and give rise to polyethylene with low molecular weights without the introduction of molecular hydrogen. In addition, active species from these complexes were found to be very stable in comparison with unsubstituted analogues.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

  DOI：

  10.1002/ejic.200500845