[σ:η5-(C9H6)C2B9H10]Zr[η2-(CyN)2C(NMe2)](THF) | 958648-82-3

• 英文名称: [σ:η5-(C9H6)C2B9H10]Zr[η2-(CyN)2C(NMe2)](THF)
• CAS: 958648-82-3
• 化学式: C₃₀H₅₂B₉N₃OZr
• 分子量: 659.285
• InChiKey: FPXHCJAMJOQOIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [σ:η5-(C9H6)C2B9H10]Zr[η2-(CyN)2C(NMe2)](THF) 、 N,N'-二异丙基碳二亚胺 以 甲苯 为溶剂， 以18%的产率得到[η1:σ:η5-([2-C=NPr(i)(NHPr(i))]C9H5)C2B9H10]Zr[η2-(Pr(i)N)2C(NMe2)]
  参考文献：
  名称：

  Reaction of [σ:η⁵-(C₉H₆)C₂B₉H₁₀]Zr(NMe₂)(DME) with Guanidines:  Metallacarborane-Mediated C−N Bond Cleavage and 1,5-Sigmatropic Rearrangement

  摘要：

  Treatment of [sigma:(eta 5)-(C9H6)C2B9H10]Zr(NMe2)(DME) with 2 equiv of guanidines (i) PrNHC(NR2)=N-i Pr (R = Me, Et) in refluxing toluene gave unprecedented complexes [eta:(sigma 5)-{2-[C=N-i Pr(NHi Pr)]C9H5}C2B9H10]eta(2)-[(i)112-(i PrN)(2)C(NR2)] (R = Me, Et). This communication describes the mechanism by which they are formed. Experimental results show that guanidinates are not inert ligands in the present cases that can undergo C-N bond cleavage to generate amido and carbodiimide that subsequently insert into the Zr-C bond to form the final product via 1,5-sigmatropic shift.

  DOI：

  10.1021/ja0754498
• 作为产物：
  描述：

  四氢呋喃 、 [σ:η5-(C9H6)C2B9H10]Zr(NMe2)(1,2-dimethoxyethane) 、 N,N'-二环己基碳二亚胺 以 四氢呋喃 为溶剂， 以71%的产率得到[σ:η5-(C9H6)C2B9H10]Zr[η2-(CyN)2C(NMe2)](THF)
  参考文献：
  名称：

  Reaction of [σ:η⁵-(C₉H₆)C₂B₉H₁₀]Zr(NMe₂)(DME) with Guanidines:  Metallacarborane-Mediated C−N Bond Cleavage and 1,5-Sigmatropic Rearrangement

  摘要：

  Treatment of [sigma:(eta 5)-(C9H6)C2B9H10]Zr(NMe2)(DME) with 2 equiv of guanidines (i) PrNHC(NR2)=N-i Pr (R = Me, Et) in refluxing toluene gave unprecedented complexes [eta:(sigma 5)-{2-[C=N-i Pr(NHi Pr)]C9H5}C2B9H10]eta(2)-[(i)112-(i PrN)(2)C(NR2)] (R = Me, Et). This communication describes the mechanism by which they are formed. Experimental results show that guanidinates are not inert ligands in the present cases that can undergo C-N bond cleavage to generate amido and carbodiimide that subsequently insert into the Zr-C bond to form the final product via 1,5-sigmatropic shift.

  DOI：

  10.1021/ja0754498