(η5-pentamethylcyclopentadienyl)Zr(C6F5)H | 301195-57-3

• 英文名称: (η5-pentamethylcyclopentadienyl)Zr(C6F5)H
• CAS: 301195-57-3
• 化学式: C₂₆H₃₁F₅Zr
• 分子量: 529.748
• InChiKey: XKJIDYVMDVGMLS-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：

  (η5-pentamethylcyclopentadienyl)Zr(C6F5)H 、 氢气 以 全氘代环己烷 为溶剂， 以99%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 、 双(五氟苯基)汞 以 正戊烷 为溶剂， 以95%的产率得到(η5-pentamethylcyclopentadienyl)Zr(C6F5)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

• Aliphatic Carbon−Fluorine Bond Activation Using (C₅Me₅)₂ZrH₂
  作者：Bradley M. Kraft、Rene J. Lachicotte、William D. Jones

  DOI：10.1021/ja001006r

  日期：2000.9.1

  Carbon-fluorine bonds are among the strongest and most inert single bonds found in organic compounds.1 The extraordinary properties of fluorocarbons have led to their increased use commercially and, in turn, to an increased interest in the study of C-F activation. In particular, the development of CFC disposal methods remains a challenging task.2 A variety of early transition metal complexes have been

  碳氟键是在有机化合物中发现的最强和最惰性的单键之一。 1 碳氟化合物的非凡特性导致其商业应用的增加，反过来，对 CF 活化研究的兴趣也增加了。特别是，CFC 处理方法的开发仍然是一项具有挑战性的任务。 2 各种早期过渡金属配合物已被证明对芳族 CF 键具有反应性，例如全氟苯中的那些，2-4 而只有少数金属配合物表现出良好的表征与脂肪族碳氟化合物的反应。5 在 CF 活化中使用早期过渡金属氢化物试剂在很大程度上仍未得到探索。事实上，只有两个早期过渡金属氢化物激活 CF 的例子被记录在案。6 已知二氢化物配合物 Cp*2ZrH2 可通过通常归类为亲电协同加成反应的方式与多种不饱和小分子反应。7 我们发现 Cp*2ZrH2 可与多种氟化底物反应生成氢化有机产物和Cp*2ZrHF。已发现 Cp*2ZrH2 (1) 与环己烷 12 中的 1-氟己烷在环境温度和 1.3 个大气压 H2 中的反应以定量产率（方程式
• 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.