(η5-pentamethylcyclopentadienyl)Zr(isobutyl)2[N(tert-butyl)C(methyl)N(ethyl)] | 439865-78-8

• 分子结构分类: 有机化合物 - 碳氢化合物
• 英文名称: (η5-pentamethylcyclopentadienyl)Zr(isobutyl)2[N(tert-butyl)C(methyl)N(ethyl)]
• 英文别名: [(η5-C5Me5)Zr(iso-butyl)2(EtNC(Me)N-t-Bu)]；(N-tert-butyl-C-methylcarbonimidoyl)-ethylazanide;2-methanidylpropane;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+)
• CAS: 439865-78-8
• 化学式: C₂₆H₅₀N₂Zr
• 分子量: 481.92
• InChiKey: SVTDPFYJLTTXEH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.49
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  13.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (η5-pentamethylcyclopentadienyl)Zr(isobutyl)2[N(tert-butyl)C(methyl)N(ethyl)] 以 甲苯 为溶剂， 生成 (η5-C5Me5)Zr(σ2,π-C4H6)[N(t-Bu)C(Me)N(Et)]
  参考文献：
  名称：

  Regarding the Stability of d⁰ Monocyclopentadienyl Zirconium Acetamidinate Complexes Bearing Alkyl Substituents with β-Hydrogens

  摘要：

  The monocyclopentadienyl zirconium acetamidinate complexes, (eta(5)-C(5)Me(5))Zr[N(R(1))C(Me)N(R(2))]R(3)R(4) (1-8), have been shown to be remarkably resistant to beta-hydrogen eliminations/abstractions, including the tert-butyl derivative, 3 (R(1) = R(2) = Cy, R(3) = t-Bu, R(4) = Cl), which resists both decomposition and isomerization in solution to temperatures of at least 100 degrees C. Further, two striking examples of an apparent preference for alternative hydrogen-atom abstractions in which complexes 1 and 7/8 that bear isomeric dibutyl substituents are transformed at elevated temperatures to complexes 9 and 10/11 that contain the isomeric butadiene and trimethylenemethane (TMM) C(4) fragments, respectively, are presented. These results serve to not only introduce a new ligand environment for zirconium in which beta-hydrogen elimination/abstraction processes are substantially retarded, but they further document the availability of alternative low-energy hydrogen abstraction pathways for group 4 alkyl complexes.

  DOI：

  10.1021/ja017294o

文献信息

• Facile Formation of a μ-[σ²,η³-C₄H₅], μ-Hydrido Dizirconium Complex through Multiple Intra- and Intermolecular C−H Bond Activations of an Isobutyl Group
  作者：Richard J. Keaton、Lawrence R. Sita

  DOI：10.1021/om020469y

  日期：2002.10.1

  -Bu)C(Me)N(Et)] (3) at 50 °C in benzene ultimately produces, in high yield, the μ-hydrido dizirconium complex 6 that bears a novel μ-[σ2,η3-C4H5] fragment arising from multiple intra- and intermolecular C−H bond activations of an isobutyl group.

  热分解（η 5 -C 5我5基）Zr（I-丁基）2 [N（叔丁基）C（Me）的N（ET）]（3，50）℃下，在苯最终产生，以高收率， μ-氢基dizirconium复杂6承载的新的μ-[σ 2，η 3 -C 4 ħ 5 ]从异丁基的多个分子内和分子间的C-H键引起的激活片段。