(η5-pentamethylcyclopentadienyl)Zr(o-C6F4H)H | 404028-87-1

• 英文名称: (η5-pentamethylcyclopentadienyl)Zr(o-C6F4H)H
• CAS: 404028-87-1
• 化学式: C₂₆H₃₂F₄Zr
• 分子量: 511.758
• InChiKey: DBGWGYADGLBILQ-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

• 作为反应物：
  描述：

  (η5-pentamethylcyclopentadienyl)Zr(o-C6F4H)H 、 氟化氢吡啶 以 正戊烷 为溶剂， 以40%的产率得到
  参考文献：
  名称：

  Formation of Tetrafluorobenzyne by β-Fluoride Elimination in Zirconium-Perfluorophenyl Complexes

  摘要：

  Cp*2ZrH2 (CP* = pentamethylcyclopentadienyl) and Hg(C6F5)(2) react in pentane to form Cp*Zr-2(C6F5)H in high yield at room temperature. Cp*Zr-2(C6F5)H reacts intramolecularly at 120 degreesC under an atmosphere of H-2 to give Cp*Zr-2(o-C6F4H)F quantitatively by beta-fluoride elimination and subsequent insertion of tetrafluorobenzyne into the Zr-H bond. Under vacuum, CP*Zr-2(C6F5)H decomposes into a mixture of CP*Zr-2(o-C6F4H)F and the ring methyl C-H activated product, Cp*(Fv)Zr(C6F5) (Fv = tetramethylfulvene). Upon further heating, Cp*(Fv)Zr(C6F5) reacts to form the novel complex Cp*(C5Me4CH2(C6F4))ZrF, formed by beta-fluoride elimination and subsequent insertion of tetrafluorobenzyne into the Zr-CH2 bond.

  DOI：

  10.1021/om010888f
• 作为产物：
  描述：

  (pentamethylcyclopentadienyl)2ZrH2 、 bis(2,3,4,5-tetrafluorophenyl)mercury 以 正戊烷 为溶剂， 以63%的产率得到(η5-pentamethylcyclopentadienyl)Zr(o-C6F4H)H
  参考文献：
  名称：

  Formation of Tetrafluorobenzyne by β-Fluoride Elimination in Zirconium-Perfluorophenyl Complexes

  摘要：

  Cp*2ZrH2 (CP* = pentamethylcyclopentadienyl) and Hg(C6F5)(2) react in pentane to form Cp*Zr-2(C6F5)H in high yield at room temperature. Cp*Zr-2(C6F5)H reacts intramolecularly at 120 degreesC under an atmosphere of H-2 to give Cp*Zr-2(o-C6F4H)F quantitatively by beta-fluoride elimination and subsequent insertion of tetrafluorobenzyne into the Zr-H bond. Under vacuum, CP*Zr-2(C6F5)H decomposes into a mixture of CP*Zr-2(o-C6F4H)F and the ring methyl C-H activated product, Cp*(Fv)Zr(C6F5) (Fv = tetramethylfulvene). Upon further heating, Cp*(Fv)Zr(C6F5) reacts to form the novel complex Cp*(C5Me4CH2(C6F4))ZrF, formed by beta-fluoride elimination and subsequent insertion of tetrafluorobenzyne into the Zr-CH2 bond.

  DOI：

  10.1021/om010888f

文献信息

• Carbon–fluorine bond activation of perfluorinated arenes with Cp*2ZrH2
  作者：Bradley M Kraft、William D Jones

  DOI：10.1016/s0022-328x(02)01640-6

  日期：2002.9

  Reaction of Cp-2*ZrH2 (Cp*, pentamethylcyclopentadienyl) with excess hexafluorobenzene produces a mixture of (Cp2ZrHF)-Zr-*. C6F5H and Cp-2*Zr(C6F5)H in ca. 2:1:1 ratio. Reaction of Cp-2*ZrH2 with excess C6F5H produces a mixture of Cp-2*ZrHF. Cp-2*Zr(C6F5)H, Cp-2*Zr(o-C6F4H)H, p-C6F4H2, and o-C6F4H2 with preferred ortho aromatic C-F activation. Dual mechanisms are proposed for the formation of (ArH)-H-F and Cp-2*Zr(Ar-F)H species. (C) 2002 Elsevier Science B.V. All rights reserved.