(C8H8)2Zr*THF | 37337-90-9

• 英文名称: (C8H8)2Zr*THF
• CAS: 37337-90-9
• 化学式: C₂₀H₂₄OZr
• 分子量: 371.634
• InChiKey: LBKAVXSAPIUSGH-RYNUUSRQSA-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：

  (C8H8)2Zr*THF 以 neat (no solvent) 为溶剂， 以82%的产率得到bis(cyclooctatetraen)zirconium
  参考文献：
  名称：

  Bis(cyclooctatetraene) derivatives of zirconium(IV) and hafnium(IV): syntheses and Lewis base adducts. Crystal structures of [Zr(η⁸-C₈H₈)(η⁴-C₈H₈)], [Hf{η⁸-C₈H₆(SiMe₃)₂}{η⁴-C₈H₆(SiMe₃)₂}], [Zr(η⁸-C₈H₈)(η⁴-C₈H₈)(NH₃)] and [Zr(η⁸-C₈H₈)(η⁴-C₈H₈)(CNBu^t)]

  摘要：

  The syntheses of [M(eta-8-C8H8)(eta-4-C8H8)] (M = Zr, 2 or Hf, 3) and [M{eta-8-C8H6(SiMe3)2}{eta-4-C8H6(SiMe3)2}] (M = Zr, 4 or Hf, 5) are reported. The eta-8 and eta-4 bonding modes for C8H8 were established in the solid state by X-ray analyses, while in solution a single C8H8 environment was observed by H-1 NMR spectroscopy even at low temperature in accord with fluxional behaviour for these compounds. Complexes 2-5 behave as Lewis acids toward tetrahydrofuran, NH3 and Bu(t)NC and the adducts [Zr(eta-8-C8H8)(eta-4-C8H8)(NH3)] 6 and [M(eta-8-C8H8)(eta-4-C8H8)(CNBu(t))] (M = Zr, 7 or Hf, 8) have been isolated and characterized by X-ray analysis. Crystallographic details: 2, monoclinic, space group P2(1)/c, a = 13.754(1), b = 7.798(1), c = 12.753(1) angstrom, beta = 114.02(1)-degrees, Z = 4 and R = 0.037 for 1267 independent observed reflections; 5, orthorhombic, space group Pca2(1), a = 14.418(1), b = 11.285(1), c = 18.898(1) angstrom, Z = 4 and R = 0.036 for 2239 independent observed reflections; 6, orthorhombic, space group P2(1)2(1)2(1), a = 9.815(1), b = 14.129(2), c = 9.561(1) angstrom, Z = 4 and R = 0.022 for 1556 independent observed reflections; 7, triclinic, space group P1BAR, a = 11.172(1), b = 13.469(1), c = 14.303(1) angstrom, alpha = 62.80(1), beta = 78.01(1), gamma = 77.26(1)-degrees, Z = 4 and R = 0.028 for 2994 independent observed reflections.

  DOI：

  10.1039/dt9910003085
• 作为产物：
  描述：

  zirconium tetrachloride bis(tetrahydrofuran) complex 、 Potassium cyclooctatetraene dianion 以 四氢呋喃 为溶剂， 以71%的产率得到(C8H8)2Zr*THF
  参考文献：
  名称：

  Berno, Pietro; Stella, Sergio; Floriani, Carlo, Journal of the Chemical Society, Dalton Transactions

  摘要：

  DOI：

文献信息

• Improved synthesis and structure of solvated and unsolvated forms of cyclooctatetraene-zirconium and -hafnium dichloride
  作者：Pietro Berno、Carlo Floriani、Angiola Chiesi-Villa、Corrado Rizzoli

  DOI：10.1039/dt9910003093

  日期：——

  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.