Cp2Zr(CH3)(η3-C(Ph)=C=CH2) | 148050-20-8

• 英文名称: Cp2Zr(CH3)(η3-C(Ph)=C=CH2)
• CAS: 148050-20-8
• 化学式: C₂₀H₂₀Zr
• 分子量: 351.603
• InChiKey: JUARZOJQHPVCGT-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

• 作为产物：
  描述：

  zirconocene methyl chloride 、 (phenylpropargyl)magnesium bromide 以 乙醚 为溶剂， 以98%的产率得到Cp2Zr(CH3)(η3-C(Ph)=C=CH2)
  参考文献：
  名称：

  Biscyclopentadienylzirconium(IV) η3-propargyl/allenyl complexes

  摘要：

  Reactions of each Cp2Zr(Me)Cl and Cp2ZrCl2 with PhC=CCH2MgBr afford the eta(3)-propargyl/allenyl complexes Cp2Zr(Me)(eta(3)-CH2CCPh) (I) and Cp2Zr(CH2CCPh)(2) (2), respectively. Both products were characterized by a combination of EI mass spectrometry and H-1- and C-13-NMR spectroscopy, and the structure of 1 was elucidated by a single-crystal X-ray analysis. Molecules of 1 contain an unsymmetrically ligated eta(3)-propargyl/allenyl group C(1)H2C(2)C(3)Ph with Zr-C(1)=2.658(4), Zr-C(2) = 2.438(3) and Zr-C(3) = 2.361(3) Angstrom. Within the CH2CCPh ligand, C(1)-C(2) = 1.344(5), C(2)-C(3) = 1.259(4) Angstrom and C(1)-C(2)-C(3)= 155.3(3)degrees. The latter set of data indicates that a sigma, pi-allenyl resonance structure makes a relatively large contribution to the bonding description in 1 compared to a sigma, pi-propargyl resonance structure. The fragment ZrC(10)C(I)C(2)C(3) (C(10)= C of Me) is contained essentially in the mirror plane that reflects the two Cp rings. Complex 1 shows no fluxional behavior in its H-1-NMR spectra over the temperature range 303-223 K. In contrast, 2 is fluxional, and its dynamic behavior persists on cooling even to 180 K. The H-1-NMR spectra suggest that a rapid exchange of the modes of bonding of eta(3)-propargyl/allenyl and eta(1)-propargyl ligands may occur, with a probable participation of another Zr-C3H2Ph bonding mode, possibly eta(1)-allenyl. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(99)00655-5