zirconacyclocumulene | 304012-28-0

• 英文名称: zirconacyclocumulene
• CAS: 304012-28-0
• 化学式: C₃₂H₂₄Zr
• 分子量: 499.767
• InChiKey: AAOJOAZCCUHNNX-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：

  zirconacyclocumulene 、 二氯苯基锑 以 甲苯 为溶剂， 以87%的产率得到
  参考文献：
  名称：

  Versatile Behavior of Conjugated Diynes with Zirconocene Reactive Species

  摘要：

  Thermal decomposition Of Cp2ZrPh2, in the presence of the buta-1,3-diynes RC CC CR (R = Ph, SiMe3) can lead to seven- or five-membered metallacycles. In both cases a stable benzo-fused seven-membered zirconacyclocumulene arising from a 2-fold insertion of the triple bonds of the dialkyne in the in situ generated zirconocene benzyne is formed. In the case of Me3SiC CC CSiMe3 a second minor complex is isolated: a 3-alkynyl-substituted zirconaindene arising from a beta-monoinsertion of one acetylenic function of the conjugated diyne in the zirconocene benzyne. No stable 2-alkynyl-substituted zirconacycle was isolated. This alpha monoinsertion complex is an intermediate in the exchange of the metalated moiety with a main-group atom (e.g., antimony) in a zirconacyclocumulene, explaining the formation of a 2-alkynyl-substituted stibaindene. In the thermal decomposition Of Cp2Zr(Me)SCH2R4 (R-4 = Ph, p-MeOC6H4) in the presence of PhC CC CPh, only the a monoinsertion of one triple bond of the diacetylenic reagent in the transient zirconathiirane is observed. The 2-alkynyl-substituted five-membered zirconathiolane is isolated as a bis-sulfonium zirconocene-ate dimer. X-ray diffraction studies corroborate the molecular structure of all these zirconacyclic complexes and stibacycle.

  DOI：

  10.1021/om800512u
• 作为产物：
  描述：

  diphenylbis(η5-cyclopentadienyl)-zirconium(IV) 、 1，4-二苯基丁二炔 以 甲苯 为溶剂， 以32%的产率得到zirconacyclocumulene
  参考文献：
  名称：

  Coupling of Benzynezirconocene with 1,4-Diphenyl-1,3-butadiyne

  摘要：

  The thermolysis of diphenylzirconocene in the presence of 1,4-diphenyl-1,3-butadiyne to yield the seven-membered zirconacyclocumulene 1 via the intermediacy of benzynezirconocene is described. This complex has been characterized by an X-ray diffraction study. Additionally, better knowledge of the bonding of the cumulene moiety was achieved by DFT calculations. Cleavage of the Zr-C bonds of 1 with methanol provided the corresponding butatriene 2.

  DOI：

  10.1021/om000523f