dichlorobis(6,6-dimethylcyclohexadienyl)zirconium | 863484-22-4

• 英文名称: dichlorobis(6,6-dimethylcyclohexadienyl)zirconium
• CAS: 863484-22-4
• 化学式: C₁₆H₂₂Cl₂Zr
• 分子量: 376.481
• InChiKey: NFKIKDPBIAHYPK-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：

  bis(trimethylphosphine)bis(6,6-dimethylcyclohexadienyl)zirconium(II) 、 1,2-二氯乙烷 以 正己烷 为溶剂， 以40%的产率得到dichlorobis(6,6-dimethylcyclohexadienyl)zirconium
  参考文献：
  名称：

  Higher Valent Metal Pentadienyl Chemistry:  Syntheses, Structures, and Reactions of Zr(6,6-dmch)₂X₂ Complexes (dmch = dimethylcyclohexadienyl; X = Cl, Br, I) and Related Species

  摘要：

  The zirconium(II) complex Zr(6,6-dmch)(2)(PMe3)(2) undergoes facile reactions with 1,2-dihaloalkanes, yielding the formal oxidative addition products Zr(6,6-dmch)(2)X-2 (X = Cl, Br, I). A similar reaction with 1-chloro-2-methoxyethane yields Zr(6,6-dmch)(2)(Cl)(OCH3). Each of the complexes has been characterized analytically, spectroscopically, and structurally. A direct oxidative addition reaction occurs with CH3Br, yielding the thermally unstable Zr(6,6-dmch)(2)(CH3)(Br), which has been characterized spectroscopically and structurally. As had been observed for related Zr(C5H5)(6,6-dmch)X-2 complexes, the Zr-dmch coordination is severely skewed, with quite short Zr-C3 interactions and substantially lengthened interactions with the remaining carbon atoms of the dienyl fragment. This may be attributed to an inability of the contracted Zr(IV) orbitals to interact effectively with all the carbon atoms in the wide, electronically open dienyl ligands.

  DOI：

  10.1021/om058017j