(π-C8H8)ZrCl2*THF | 50648-05-0

• 英文名称: (π-C8H8)ZrCl2*THF
• 英文别名: [ZrCl2(THF)(η8-cyclooctatetraene)]；Wilke's complex
• CAS: 50648-05-0
• 化学式: C₁₂H₁₆Cl₂OZr
• 分子量: 338.388
• InChiKey: ZTBLVZWDTLPUOR-CJNMVQMASA-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

• 作为反应物：
  描述：

  (π-C8H8)ZrCl2*THF 以 neat (no solvent) 为溶剂， 以>99的产率得到{Zr(η8-C8H8)Cl2}
  参考文献：
  名称：

  Improved synthesis and structure of solvated and unsolvated forms of cyclooctatetraene-zirconium and -hafnium dichloride

  摘要：

  An improved synthesis for [M(eta-8-C8H8)Cl2(thf)] (M = Zr or Hf) and their unsolvated forms [M(eta-8-C8H8)Cl2] has been developed based on a ligand redistribution reaction between [M(eta-8-C8H8)(eta-4-C8H8)] and [MCl4(thf)2] (thf = tetrahydrofuran). This reaction was proven to be valuable also in the case of substituted cyclooctatetraenes, as shown in the synthesis of [{Zr[eta-8-C8H6(SiMe3)2]Cl}2(mu-Cl)2]. Crystallographic details: [Hf(eta-8-C8H8)Cl2(thf)], space group Cmca, a = 12.308(1), b = 12.005(1), c = 17.470(2) angstrom, alpha = beta = gamma = 90-degrees, Z = 8, and R = 0.032 for 771 independent observed reflections; [{Zr[eta-8-C8H6(SiMe3)2]Cl}2(mu-Cl)2], space group C222(1), a = 10.498(1), b = 23.253(2), c = 15.830(1) angstrom, alpha = beta = gamma = 90-degrees, Z = 4 and R = 0.048 for 3121 independent observed reflections.

  DOI：

  10.1039/dt9910003093
• 作为产物：
  描述：

  以 四氢呋喃 为溶剂， 反应 96.0h， 以42%的产率得到(π-C8H8)ZrCl2*THF
  参考文献：
  名称：

  Zirconium alkyls with ancillary cyclooctatetraenyl ligands. X-ray crystal structures of [Li(tmed)][(C8H8)Zr(p-C6H4Me)Cl2] and (C8H8)Zr[CH(SiMe3)2]2

  摘要：

  Several new group 4 alkyl and aryl compounds have been synthesized that possess ancillary cyclooctatetraene ligands. Most of the complexes isolated are anionic and have stoichiometries of [Li(tmed)(2)][(C8H8)-MRCl2], [Li(tmed)(x)][(C8H8)-MR2Cl], or [Li(tmed)(x)][(C8H8)MR3], where M = Zr or Hf, and R = Me, Ph, p-Tol, or CH(SiMe3)(2). Two neutral 14-electron compounds have also been prepared, (C8H8)M[CH(SiMe3)(2)](2 ), where R = Zr or Hf. The compound (C8H8)Zr[CH(SiMe3)(2)](2) appears to react reversibly with 7 atm of carbon monoxide but does not react with dihydrogen even at 70 atm. IR, H-1 and C-13 NMR data are reported, along with the crystal structures of two of the new compounds. (C) 2020 Published by Elsevier Ltd.

  DOI：

  10.1016/j.poly.2020.114581

文献信息

• Cyclooctatetraene Poly(azolyl)borate Complexes of Zirconium:  [Zr(κ²-L)Cl(η-C₈H₈)] (L = H₂B(pz)₂, HB(pzMe₂)₃, H₂B(mt)₂; pz = Pyrazolyl, mt = Methimazolyl)
  作者：Anthony F. Hill、Matthew K. Smith

  DOI：10.1021/om700484h

  日期：2007.7.30

  The reactions of [ZrCl2(thf)(η-C8H8)] with K[H2B(pz)2], K[HB(pzMe2)3], and Na[H2B(mt)2] (pz = pyrazolyl, mt = methimazolyl) provide the complexes [Zr(κ2-L)Cl(η-C8H8)] (L = H2B(pz)2, HB(pzMe2)3, H2B(mt)2). In each case the metal is electronically unsaturated (16 electrons), despite the capability, in principle, of each of the ligands “L” to increase the metal coordination number. The only product isolated

  的[使用ZrCl反应2（THF）（η-C 8 H ^ 8）]其中K [H 2 B（PZ）2 ]，K [HB（PZMe 2）3 ]，和Na [H 2 B（MT）2 ]（PZ =吡唑基，MT = methimazolyl）提供配合物[Zr的（κ 2 -L）氯（η-C 8 H ^ 8）]（L = H 2 B（PZ）2，HB（PZMe 2）3，H 2 B（吨）2）。在每种情况下，尽管原则上每个配体“ L”具有增加金属配位数的能力，金属都是电子不饱和的（16个电子）。到目前为止，从与K [H 2 B（PZMe 2）2 ]的相应反应中分离出的唯一产物是有机金属氧化物簇[Zr 4（μ-O）4（μ-Cl）2 Cl 2（η- C 8 H 8）4 ]。
• Double aryl migration to carbon monoxide in the carbonylation of bis(mesityl)(η⁸-cyclo-octatetraene)zirconium(<scp>IV</scp>)
  作者：Sergio Stella、Carlo Floriani

  DOI：10.1039/c39860001053

  日期：——

  Bis(mesityl)(η8-cyclo-octatetraene)zirconium(IV) undergoes rapid carbonylation at 0 °C to form, via migration of both mesityl (Mes) groups to carbon monoxide, [(η8-C8H8)Zr(η2-OCMes2)]2, which contains a side-on bonded diaryl ketone sharing the oxygen between two zirconium atoms.

  双（三甲苯基）（η 8 -环octatetraene）合锆（IV）经历在0℃下迅速羰基形式，通过两个均三甲苯基（MES）基团，以一氧化碳的迁移，[（η 8 -C 8 ħ 8）的Zr （η 2 -OCMES 2）] 2，其中包含一个侧面上键合的二芳基酮共享两个锆原子之间的氧。
• Arney, David J.; Bruck, Michael A.; Huber, Susan R., Inorganic Chemistry, 1992, vol. 31, # 18, p. 3749 - 3755
  作者：Arney, David J.、Bruck, Michael A.、Huber, Susan R.、Wigley, David E.

  DOI：——

  日期：——
• Zur darstellung von übergangsmetall-butadien-komplexen mittels vinyllithium
  作者：Rüdiger Beckhaus、Karl-Heinz Thiele

  DOI：10.1016/s0022-328x(00)99341-0

  日期：1986.12
• Berno, Pietro; Stella, Sergio; Floriani, Carlo, Journal of the Chemical Society, Dalton Transactions
  作者：Berno, Pietro、Stella, Sergio、Floriani, Carlo、Chiesi-Villa, Angiola、Guastini, Carlo

  DOI：——

  日期：——