[(η5-C5Me5)Zr(iso-butyl)2(i-PrNC(Me)N-i-Pr)] | 439865-79-9

• 英文名称: [(η5-C5Me5)Zr(iso-butyl)2(i-PrNC(Me)N-i-Pr)]
• CAS: 439865-79-9
• 化学式: C₂₆H₅₀N₂Zr
• 分子量: 481.92
• InChiKey: DKVILLKLEGMZKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  [(η5-C5Me5)Zr(iso-butyl)2(i-PrNC(Me)N-i-Pr)] 以 甲苯 为溶剂， 生成 [(η5-C5Me5)Zr(σ2,π-trimethylenemethane)(i-PrNC(Me)N-i-Pr)]
  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