biscyclopentadienylzirconium chloride fluoride | 105218-73-3

• 英文名称: biscyclopentadienylzirconium chloride fluoride
• 英文别名: [Cp2(zirconium)(fluoride)(chloride)]
• CAS: 105218-73-3
• 化学式: C₁₀H₁₀ClFZr
• 分子量: 275.865
• InChiKey: MWCADKYHJHDPER-UHFFFAOYSA-L

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：

  (μ-oxo)bis[chlorobis(cyclopentadienyl)zirconium(IV)] 在 氢氟酸 作用下， 以 二氯甲烷 为溶剂， 以59%的产率得到biscyclopentadienylzirconium chloride fluoride
  参考文献：
  名称：

  Interaction of cyclopentadienyl dizircoxane complexes with compounds containing active hydrogen

  摘要：

  DOI：

  10.1007/bf00956811

文献信息

• Synthesis of the Smallest Axially Chiral Molecule by Asymmetric Carbon-Fluorine Bond Activation
  作者：Moritz F. Kuehnel、Tobias Schlöder、Sebastian Riedel、Belén Nieto-Ortega、Francisco J. Ramírez、Juan T. López Navarrete、Juan Casado、Dieter Lentz

  DOI：10.1002/anie.201108105

  日期：2012.2.27

  Enantioselect‐DeFluor: Carbon–fluorine bond cleavage by a chiral zirconium complex allows the synthesis of optically active 1,3‐difluoroallene for the first time. Its absolute configuration was established by gas‐phase vibrational circular dichroism spectroscopy (see picture).

  Enantioselect-DeFluor：通过手性锆配合物裂解碳-氟键可以首次合成旋光的1,3-二氟丙二烯。它的绝对构型是通过气相振动圆二色光谱法确定的（见图）。
• C−D₀ (D₀ = π-donor, F) Cleavage in H₂CCH(D₀) by (Cp₂ZrHCl)<i>_n</i>:  Mechanism, Agostic Fluorines, and a Carbene of Zr(IV)
  作者：Lori A. Watson、Dmitry V. Yandulov、Kenneth G. Caulton

  DOI：10.1021/ja0024340

  日期：2001.1.1

  Consistent with the C-O cleavage behavior of vinyl ethers, vinyl fluoride reacts with Cp2ZrHCl to give Cp2ZrFCl and C2H4 as primary; products. DFT (B3PW91) calculations show this reaction to be highly exoenergetic (-55 kcal/mol), and reveal a sigma -bond metathesis mechanism to be unfavorable compared to a Zr-H addition across the C=C bond, with regiochemistry placing F on C-beta of the resulting fluoroethyl ligand. beta -F elimination (onto Zr)then completes the reaction. There is no eta (2)-olefin intermediate on the reaction path. DFT calculations seeking the energy and: structure of the two carbenes Cp2ZrHCl[CF(CH3)] and Cp2ZrFCl[CH(CH3)] are also described.