[(η(5)-C5H5)2Ti2(μ-Cl)(μ-F)](μ-η(5):η(5)-C10H8) | 185854-71-1

• 英文名称: [(η(5)-C5H5)2Ti2(μ-Cl)(μ-F)](μ-η(5):η(5)-C10H8)
• CAS: 185854-71-1
• 化学式: C₂₀H₁₈ClFTi₂
• 分子量: 408.574
• InChiKey: MYRQWXKJYZDZJJ-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：

  [(η(5)-C5H5)2Ti2(μ-H)(μ-Cl)](μ-η(5):η(5)-C10H8) 、 三甲基氟锡烷 以 甲苯 为溶剂， 生成 [(η(5)-C5H5)Ti(μ-F)]2(μ-η(5):η(5)-C10H8) 、 μ-(η(5):η(5)-fulvaleno)-di(μ-chloro)-bis[(η(5)-cyclopentadienyl)titanium(III)] 、 [(η(5)-C5H5)2Ti2(μ-Cl)(μ-F)](μ-η(5):η(5)-C10H8)
  参考文献：
  名称：

  New Fluoride Derivative of a Dinuclear Titanium(III) Fulvalene Complex:  Crystal Structure of [(η⁵-C₅H₅)Ti(μ-F)]₂(μ-η⁵:η⁵-C₁₀H₈)

  摘要：

  Reduction of titanocene difluoride (Cp(2)TiF(2)) with 1.5 equiv of potassium in toluene at 60-100 degrees C affords the dinuclear eta(5):eta(5)-fulvalene complex [(eta(5)-C5H5)Ti(mu-F)](2)(mu-eta(5):eta(5)-C10H8) (2). 2 was also obtained via reaction of Me(3)SnF with the corresponding chloride and hydride compounds [(eta(5)-C5H5)Ti(mu-X)](2)(mu-eta(5):eta 5-C10H8) (X = Cl, H), 2 has been characterized by mass spectrometry, IR spectroscopy, and chemical analyses. The molecular structure of 2, as determined by the X-ray crystal structural analyses, reveals a Ti2F2 fragment symmetrically folded along the Ti-Ti direction and assuming a butterfly configuration with a dihedral angle of 27.6(2)degrees. A dihedral angle of 15.3(3)degrees is observed between the two C5H4 rings of the folded fulvalene ligand.

  DOI：

  10.1021/om9606808