| 241471-52-3

• CAS: 241471-52-3
• 化学式: C₁₆H₁₀F₆Zr
• 分子量: 407.47
• InChiKey: SBRVVOZCASSHSP-UHFFFAOYSA-M

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：

  六氟苯 、 以 氘代四氢呋喃 为溶剂， 生成 bis(η5-cyclopentadienyl)zirconium(IV) difluoride
  参考文献：
  名称：

  Generation of Perfluoropolyphenylene Oligomers via Carbon−Fluorine Bond Activation by Cp₂Zr(C₆F₅)₂:  A Dual Mechanism Involving a Radical Chain and Release of Tetrafluorobenzyne

  摘要：

  The thermal decomposition of Cp2Zr(C6F5)(2) in THF results in the slow formation of Cp2Zr(C6F5)F and tetrafluorobenzyne. The tetrafluorobenzyne is trapped by THF to give several products. The same reaction performed in the presence of durene or furan also results in the formation of Cp2Zr(C6F5)F and the respective Diels-Alder adducts of tetrafluorobenzyne. If Cp2Zr(C6F5)(2) is heated in the presence of C6F6, linear chains of perfluoroarenes are rapidly generated along with Cp2Zr(C6F5)F. The disappearance of Cp2Zr(C6F5)(2) is observed to slow dramatically after 30-80% completion, with the extent of reaction being inversely dependent on the concentration of C6F6. Dual mechanisms involving a rapid radical chain-and a slower tetrafluorobenzyne producing reaction are proposed to account for these observations.

  DOI：

  10.1021/ja991805d
• 作为产物：
  描述：

  (π-C5H5)2Zr(C6F5-σ)2 以 氘代四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Generation of Perfluoropolyphenylene Oligomers via Carbon−Fluorine Bond Activation by Cp₂Zr(C₆F₅)₂:  A Dual Mechanism Involving a Radical Chain and Release of Tetrafluorobenzyne

  摘要：

  The thermal decomposition of Cp2Zr(C6F5)(2) in THF results in the slow formation of Cp2Zr(C6F5)F and tetrafluorobenzyne. The tetrafluorobenzyne is trapped by THF to give several products. The same reaction performed in the presence of durene or furan also results in the formation of Cp2Zr(C6F5)F and the respective Diels-Alder adducts of tetrafluorobenzyne. If Cp2Zr(C6F5)(2) is heated in the presence of C6F6, linear chains of perfluoroarenes are rapidly generated along with Cp2Zr(C6F5)F. The disappearance of Cp2Zr(C6F5)(2) is observed to slow dramatically after 30-80% completion, with the extent of reaction being inversely dependent on the concentration of C6F6. Dual mechanisms involving a rapid radical chain-and a slower tetrafluorobenzyne producing reaction are proposed to account for these observations.

  DOI：

  10.1021/ja991805d

文献信息

• Zirconocene Dichloride Catalyzed Hydrodefluorination of C sp 2F bonds
  作者：Shuhui Yow、Sarah J. Gates、Andrew J. P. White、Mark R. Crimmin

  DOI：10.1002/anie.201207036

  日期：2012.12.7

  A two‐metal job: Four‐coordinate aluminum dihydrides such as 1 are reported as terminal reductants for the selective title reaction. The heterobimetallic complex 2 has been isolated and shown to be catalytically competent.

  两种金属的工作：据报道，四配位的二氢化铝（如1）作为选择性标题反应的末端还原剂。杂双金属配合物2已被分离出并显示出催化能力。
• Carbon−Fluorine Bond Cleavage by Zirconium Metal Hydride Complexes
  作者：Brian L. Edelbach、A. K. Fazlur Rahman、Rene J. Lachicotte、William D. Jones

  DOI：10.1021/om9902481

  日期：1999.8.1

  with C6F5H to give Cp2Zr(p-C6F4H)F, Cp2ZrF2, C6F4H2, and H2. The zirconium hydride Cp3ZrH has been structurally characterized and also reacts with C6F6. The products of the reaction are CpH, Cp2Zr(C6F5)F, C6F5H, Cp2ZrF2, Cp4Zr, and Cp3ZrF. The reaction rate is first order in [Cp3ZrH] and [C6F6], but the product ratio is unaffected by the concentration of C6F6. Possible mechanisms of these reactions are

  氢化锆二聚体[Cp 2 ZrH 2 ] 2在环境温度下与C 6 F 6反应，以Cp 2 Zr（C 6 F 5）F和Cp 2 ZrF 2，C 6 F 5 H和H为主要产物2。H 2压力或C 6 F 6浓度的变化均不影响反应速率或产物比率。该反应遵循零级动力学。新化合物Cp 2 Zr（C 6 F 5F已在结构上得到了表征。[Cp 2 ZrH 2 ] 2与C 6 F 5 H反应，得到Cp 2 Zr（p -C 6 F 4 H）F，Cp 2 ZrF 2，C 6 F 4 H 2和H 2。氢化锆Cp 3 ZrH在结构上已得到表征，并且还与C 6 F 6反应。反应产物为CpH，Cp 2 Zr（C 6 F 5）F，C 6 F5 H，Cp 2 ZrF 2，Cp 4 Zr和Cp 3 ZrF。反应速度在[Cp 3 ZrH]和[C 6 F 6 ]中是一阶的，但是产物比率不受C 6 F 6浓度的影响。讨论了这些反应的可能机制。