Cp2Zr(η2-NtBuCHCH) | 278184-79-5

• 英文名称: Cp2Zr(η2-NtBuCHCH)
• CAS: 278184-79-5
• 化学式: C₁₆H₂₁NZr
• 分子量: 318.573
• InChiKey: WCDZKXQFWCZDIE-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

• 作为产物：
  描述：

  [Cp2Zr]2(μ-CHCHNtBu)(μ-NtBu) 、 乙炔 以 氘代苯 为溶剂， 以>80的产率得到Cp2Zr(η2-NtBuCHCH)
  参考文献：
  名称：

  Trapping of Acetylene by a Zirconocene Terminal Imido Complex

  摘要：

  Treatment of the zirconocene terminal imido complex (CpR)(2)Zr=(NBu)-Bu-t(THF) (1a-THF: R H; 1b-THF: R = Me) with acetylene results in the formation of a dinuclear product, [(CpR)(2)Zr](2)(mu-(CHCHNBu)-Bu-t)(mu-(NBu)-Bu-t) (3a, R = H; 3b, R = Me), in which the zirconium centers are bridged by nitrogen and carbon. Upon heating, the dinuclear complex 3 is cleaved into the azametallacyclobutene (CpR)(2)Zr(eta(2)-(NBuCHCH)-Bu-t) (4) and the terminal imido complex (CpR)(2)Zr=(NBu)-Bu-t (1), which can be trapped with Lewis bases or alkynes. Heating 3 in the absence of traps cleanly produces the alkynyl-bridged species [(CpR)(2)(ZrNHBu)-Bu-t](2)(mu-C drop C) (5). Kinetic data indicate that the dinuclear complex 3 fragments into the mononuclear species 4 and 1 prior to C-H activation to form 5. The X-ray structures of [Cp2Zr](2)((CHCHCHNBu)-Bu-t)-(mu-(NBu)-Bu-t) (3a) and [(Cp2ZrNHBu)-Bu-t](2)(mu-C drop C) (5a) are reported; the structure of the dinuclear species [( Cp2Zr)((CpMe)(2)Zr)] (mu-(CHCHNBu)-Bu-t)(mu-(NBu)-Bu-t) (3c) is included in the Supporting Information.

  DOI：

  10.1021/om000165g