ZrCl2[(Me2Si)2(η(5)-C5H2-4-CHMe2)(η(5)-C5H-3,5-(CHMe2)2)] | 184430-40-8

• 英文名称: ZrCl2[(Me2Si)2(η(5)-C5H2-4-CHMe2)(η(5)-C5H-3,5-(CHMe2)2)]
• 英文别名: [(1,1',2,2'-(CH3)2Si)2(C5H-3,5-(isopropyl)2)(C5H2-4-isopropyl)]ZrCl2
• CAS: 184430-40-8
• 化学式: C₂₃H₃₆Cl₂Si₂Zr
• 分子量: 530.84
• InChiKey: HNKJJDFVUBSROZ-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

• 作为反应物：
  描述：

  ZrCl2[(Me2Si)2(η(5)-C5H2-4-CHMe2)(η(5)-C5H-3,5-(CHMe2)2)] 、 甲基锂 以 乙醚 为溶剂， 以75%的产率得到ZrMe2[(Me2Si)2(η(5)-C5H2-4-CHMe2)(η(5)-C5H-3,5-(CHMe2)2)]
  参考文献：
  名称：

  Preparation of doubly-silylene-bridged zirconocene alkyl complexes, Me2Si)2{η5-C5H2-4-CHMe2}{η5-C5H-3,5-(CHMe2)2}ZrR2 (RCH3, CH2Ph) and investigations of their activity in 1-pentene polymerization. Molecular structure of (Me2Si)2{η5-C5H2-4-CHMe2}{η5-C5H-3,5- (CHMe2)2}Zr(CH2Ph)2

  摘要：

  The syntheses of the doubly-[SiMe2]-bridged zirconocene complexes, (Me2Si)(2){eta(5)-C5H2-4-CHMe2}{eta(5)-C5H-3,5-(CHMe2)(2)}ZrR2 (R = Cl (2), R = CH2Ph (3); R = CH3 (4)) are described. The structure of (Me2Si)(2){eta(5)-C5H2-4-CHMe2}{eta(5)C(5)H-3,5-(CHMe2)(2)}-Zr(CH2Ph)(2) (3) has been examined by single crystal X-ray diffraction methods. It crystallizes in the triclinic space group P-l, with a=9.900(2), b=11.818(2), c=15.320(3) Angstrom, alpha=105.02(3), beta=92.56(3), gamma=105.23(3)degrees and Z=2. Compounds 3 and 4 are active stereospecific pre-catalysts for the [Ph3C] [B(C6F5)(4)] co-catalyzedpolymrrization of I-pentene. Polymerization reactions at low temperature in liquid monomer produced poly(l-pentene) with syndiotactic microstructure and narrow molecular weight distribution. By contrast, in 1-pentene/toluene solutions a broad molecular weight distribution is observed. Under all conditions examined 2/MAO systems produced high molecular weight, highly syndiotactic poly-1-pentene with narrow molecular weight distributions. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(98)00061-9
• 作为产物：
  描述：

  氯化锆(IV) 在 Li₂[(Me₂Si)2(C₅H₂-4-CHMe₂)(C₅H-3,5-(CHMe₂)2)]2 作用下， 以 甲苯 为溶剂， 以43%的产率得到ZrCl2[(Me2Si)2(η(5)-C5H2-4-CHMe2)(η(5)-C5H-3,5-(CHMe2)2)]
  参考文献：
  名称：

  Preparation of doubly-silylene-bridged zirconocene alkyl complexes, Me2Si)2{η5-C5H2-4-CHMe2}{η5-C5H-3,5-(CHMe2)2}ZrR2 (RCH3, CH2Ph) and investigations of their activity in 1-pentene polymerization. Molecular structure of (Me2Si)2{η5-C5H2-4-CHMe2}{η5-C5H-3,5- (CHMe2)2}Zr(CH2Ph)2

  摘要：

  The syntheses of the doubly-[SiMe2]-bridged zirconocene complexes, (Me2Si)(2){eta(5)-C5H2-4-CHMe2}{eta(5)-C5H-3,5-(CHMe2)(2)}ZrR2 (R = Cl (2), R = CH2Ph (3); R = CH3 (4)) are described. The structure of (Me2Si)(2){eta(5)-C5H2-4-CHMe2}{eta(5)C(5)H-3,5-(CHMe2)(2)}-Zr(CH2Ph)(2) (3) has been examined by single crystal X-ray diffraction methods. It crystallizes in the triclinic space group P-l, with a=9.900(2), b=11.818(2), c=15.320(3) Angstrom, alpha=105.02(3), beta=92.56(3), gamma=105.23(3)degrees and Z=2. Compounds 3 and 4 are active stereospecific pre-catalysts for the [Ph3C] [B(C6F5)(4)] co-catalyzedpolymrrization of I-pentene. Polymerization reactions at low temperature in liquid monomer produced poly(l-pentene) with syndiotactic microstructure and narrow molecular weight distribution. By contrast, in 1-pentene/toluene solutions a broad molecular weight distribution is observed. Under all conditions examined 2/MAO systems produced high molecular weight, highly syndiotactic poly-1-pentene with narrow molecular weight distributions. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(98)00061-9

文献信息

• A New Class of Zirconocene Catalysts for the Syndiospecific Polymerization of Propylene and Its Modification for Varying Polypropylene from Isotactic to Syndiotactic
  作者：Timothy A. Herzog、Deanna L. Zubris、John E. Bercaw

  DOI：10.1021/ja962413z

  日期：1996.1.1

  metallocene catalysts led us to the ligand system of the Csub 3} symmetric zirconocene 2, seemingly closely related to that of 1. A likely explanation for the behavior of these catalysts is that site epimerization by `chain swinging` may complete with insertion of propylene at lower propylene concentrations and higher temperatures, thus lowering syndiospecificity (Scheme 1). For catalyst 5b, insertions

  我们对制备单组分、间规第 3 族茂金属催化剂的兴趣使我们找到了 Csub 3} 对称锆茂 2 的配体系统，似乎与 1 的配体系统密切相关。对这些催化剂行为的一个可能解释是该位点在较低丙烯浓度和较高温度下，通过“链摆动”进行的差向异构化可能会随着丙烯的插入而完成，从而降低间位特异性（方案 1）。对于催化剂 5b，在位点差向异构化比链增长快的条件下，来自丙烯的相同对映面的插入主要发生在锆茂楔形的一侧。因此，生产全同立构聚丙烯。8 个参考文献，1 个标签。