(Me-cyclopentadienyl)2Zr((μ-H)2-tetrahydroborate)2 | 199111-51-8

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: (Me-cyclopentadienyl)2Zr((μ-H)2-tetrahydroborate)2
• 英文别名: boranuide;5-methylcyclopenta-1,3-diene;zirconium(4+)
• CAS: 199111-51-8
• 化学式: C₁₂H₂₂B₂Zr
• 分子量: 279.153
• InChiKey: PHXLCOPUNVOOEL-UHFFFAOYSA-N

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

• 作为反应物：
  描述：

  (Me-cyclopentadienyl)2Zr((μ-H)2-tetrahydroborate)2 、 N,N-dimethylanilinium tetraphenylborate 以 四氢呋喃 为溶剂， 以54%的产率得到[(Me-cyclopentadienyl)2Zr(tetrahydroborate)(THF)][BPh4]
  参考文献：
  名称：

  Disproportionation of Cationic Zirconium Complexes:  A Possible Pathway to the Deactivation of Catalytic Cationic Systems

  摘要：

  Protonolysis of the zirconium borohydride [(C5H4R)(2)Zr(BH4)(2)] (R = H, Me, SiMe3) with NHMe2PhBPh4 in THF leads to the corresponding cationic zirconium complex [(C5H4R)(2)Zr(BH4)(THF)]BPh4, and the structure of [(C5H4Me)(2)Zr(BH4)(THF)]BPh4 was determined. In the presence of phosphine, PMe2Ph, the formation of the cationic hydride [(C5H4R)(2)ZrH(PMe2Ph)(2)]BPh4 is observed by H-1 and P-31 NMR followed by a disproportionation and a redox reaction with [BPh4](-), giving the neutral [(C5H4R)(2)ZrH(mu-H)](2) and the cationic Zr-III species [(C5H4R)(2)Zr(PMe2Ph)(2)]BPh4 characterized by EPR spectroscopy and suggesting a probable pathway in the deactivation of cationic catalyst systems.

  DOI：

  10.1021/om9701736
• 作为产物：
  描述：

  锂硼氢 、 双(甲基环戊二烯)二氯化锆 以 甲苯 为溶剂， 以75%的产率得到(Me-cyclopentadienyl)2Zr((μ-H)2-tetrahydroborate)2
  参考文献：
  名称：

  Disproportionation of Cationic Zirconium Complexes:  A Possible Pathway to the Deactivation of Catalytic Cationic Systems

  摘要：

  Protonolysis of the zirconium borohydride [(C5H4R)(2)Zr(BH4)(2)] (R = H, Me, SiMe3) with NHMe2PhBPh4 in THF leads to the corresponding cationic zirconium complex [(C5H4R)(2)Zr(BH4)(THF)]BPh4, and the structure of [(C5H4Me)(2)Zr(BH4)(THF)]BPh4 was determined. In the presence of phosphine, PMe2Ph, the formation of the cationic hydride [(C5H4R)(2)ZrH(PMe2Ph)(2)]BPh4 is observed by H-1 and P-31 NMR followed by a disproportionation and a redox reaction with [BPh4](-), giving the neutral [(C5H4R)(2)ZrH(mu-H)](2) and the cationic Zr-III species [(C5H4R)(2)Zr(PMe2Ph)(2)]BPh4 characterized by EPR spectroscopy and suggesting a probable pathway in the deactivation of cationic catalyst systems.

  DOI：

  10.1021/om9701736