[(ZrCl((η(5)-C5H3)2[Si(CH3)2]2))2(μ-O)] | 191615-82-4

• 英文名称: [(ZrCl((η(5)-C5H3)2[Si(CH3)2]2))2(μ-O)]
• CAS: 191615-82-4
• 化学式: C₂₈H₃₆Cl₂OSi₄Zr₂
• 分子量: 754.289
• InChiKey: YCKNFJNAQRROFE-UHFFFAOYSA-L

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

• 作为产物：
  描述：

  [ZrCl(CH2CH2CH3)((η(5)-C5H3)2[Si(CH3)2]2)] 、 水 在 PMe₃ 作用下， 以 甲苯 为溶剂， 以75%的产率得到[(ZrCl((η(5)-C5H3)2[Si(CH3)2]2))2(μ-O)]
  参考文献：
  名称：

  β-Hydrogen-Containing Zirconium Alkyls with the Doubly-Bridged Bis(dimethylsilanediyl)dicyclopentadienyl Ligand. X-ray Molecular Structures of [Zr{(SiMe₂)₂(η⁵-C₅H₃)₂}ClEt] and [Zr{(SiMe₂)₂(η⁵-C₅H₃)₂}Et]₂(μ-CH₂CH₂)

  摘要：

  Alkylation of [Zr(CpSi2Cp)Cl-2] (CpSi2Cp = (eta(5)-C5H3)(2)[Si(CH3)(2)](2) with 1 equiv of RMgCl in THF at 10 degrees C gave the monoalkylated complexes [Zr(CpSi2Cp)ClR] (R = Et, n-Pr, i-Pr) in 80% yield, the isopropyl complex isomerizing to the n-propyl derivative above 10 degrees C. Addition of a second equivalent or an excess amount of the akylating agent resulted in the formation of the dialkyl compounds [Zr(CpSi2Cp)R-2] (R = Et, n-Pr). Hydrolysis of [Zr(CpSi2Cp)ClR] led to the mu-oxo dinuclear complex [{Zr(CpSi2Cp)Cl}(2)(mu-O)]. Thermal decomposition of THF solutions of [Zr(CpSi2Cp)ClR] takes place with the evolution of an equimolar amount of alkane and alkene and the formation of [Zr(CpSi2Cp)Cl-2] and an unidentified residue. Formation of [Zr(CpSi2Cp)Et-2] is always accompanied by decomposition with the evolution of ethane to give [{Zr(CpSi2Cp)Et}(2)(mu-CH2=CH2)] in 70% yield. A similar behavior was observed for [Zr(CpSi2Cp)(n-Pr)(2)]. All of the compounds were characterized by elemental analysis and NMR spectroscopy, and the molecular structures of [Zr(CpSi2Cp)ClEt] and [{Zr(CpSi2Cp)Et}(2)(mu-CH2=CH2)] were studied by X-ray diffraction methods. Density functional calculations on the model compound [{ZrCp2Me}(2)(mu-CH2=CH2)] satisfactorily reproduce d(C-C) = 1.482, d1(Zr-C) = 2.327 Angstrom, and d2(Zr-C) = 2.506 Angstrom, the geometry found experimentally.

  DOI：

  10.1021/om9610509