| 852541-42-5

• CAS: 852541-42-5
• 化学式: C₁₆H₂₁O₃Zr*C₁₉H₃BF₁₅
• 分子量: 887.521
• InChiKey: LIYSVTPPIFIUMG-HSJDEHCESA-M

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：

  氘代四氢呋喃 、 以 氘代四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Reactivity of Carbon Dioxide toward Zirconocene Cations

  摘要：

  Cationic methyl- and phenylzirconocene species readily undergo insertion of CO2 into the zirconium-carbon bond, giving the corresponding dimeric carboxylato complexes 12 and 13 in quantitative yield. 12 was structurally characterized, displaying a bridging acetate ligand.

  DOI：

  10.1021/om050741e

文献信息

• Model Studies of Methacrylate Chain Transfer Polymerization Mediated by Cationic Zirconocene <i>tert</i>-Butyl Enolate
  作者：Bing Lian、Christian W. Lehmann、Christophe Navarro、Jean-François Carpentier

  DOI：10.1021/om050119m

  日期：2005.5.1

  Enolizable ketones and thiols have been investigated as potential transfer agents for methyl methacrylate (MMA) polymerization mediated by the Cp2ZrMe2/B(C6F5)(3) system. Addition of 1-10 equiv of acetophenone, acetone, or thiophenols inhibits polymerization, while the system tolerates the presence of tent-butylthiol (tBuSH). In this case, a moderate decrease in the molecular weight of the PMMAs is observed. The stoichiometric reactivity of these organic acids toward the cationic ester enolate complex [Cp2Zr(THF)(O(tBuO)C=CMe2)](+)[MeB(C6F5)(3)](-) (1), which models the active species for MMA polymerization, has been investigated. Ketones undergo aldolization reactions with 1 to generate species that are inactive in MMA polymerization. Thiols readily cleave the Zr-O bond of 1 to give [Cp2Zr(SR)(THF)](+) cations (R = tBu, 4; SC6H4-p-Cl, 6; SC6H4-o-OMe, 7). The crystal structure of 7 has been determined. In the presence of a tent-butyl ester R'CO(2)tBu, thiolato complexes 4, 6, and 7 smoothly decompose into the corresponding cationic carboxylato complex [Cp2Zr(THF)(O2CR')](+) (R' = iPr, 5; CH3, 9) and thiol RSH, with release of isobutene. tent-Butylthiolato complex 4 and the in situ combination Cp2Zr(StBu)Me/B(C6F5)(3) polymerized quantitatively MMA in toluene to yield PMMAs with narrow dispersity (M-n/M-w = 1.26-1.48), but with molecular weight much higher than the expected M-n values, consistent with poor initiation efficiency and/or instability.