[(η5-pentamethylcyclopentadienyl)Ti(III)Cl(μ-H2BC8H14)(THF)] | 1174918-34-3

• 英文名称: [(η5-pentamethylcyclopentadienyl)Ti(III)Cl(μ-H2BC8H14)(THF)]
• CAS: 1174918-34-3
• 化学式: C₂₂H₃₉BClOTi
• 分子量: 413.695
• InChiKey: ITAJVRGMIORTIQ-NSTKILTBSA-M

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：

  四氢呋喃 、 (五甲基环戊二烯基)三氯化钛(IV) 、 (环辛烷-1,5-二基)二氢硼酸钾 以 四氢呋喃 为溶剂， 以30%的产率得到[(η5-pentamethylcyclopentadienyl)Ti(III)Cl(μ-H2BC8H14)(THF)]
  参考文献：
  名称：

  β-Agostic Interactions in 15-Valence-Electron 9-BBN Hydroborate Half-Sandwich Titanium(III) Complexes

  摘要：

  A series of new mono-Cp- or Cp*-based titanium(III) 9-BBN hydroborate derivatives with either 15- or 17-valence-electron configurations were synthesized, and their structures were determined by single-crystal X-ray diffraction analysis. These studies revealed that the 15-valence-electron complexes[Cp*Ti(III)Cl{mu-H)(2)BC8H14}(THF)] (2) and [Cp*Ti(III){(mu-H)(2)BC8H14}(2)] (6) show the presence of beta-agostic interactions between the Ti(III) metal center and the alpha-hydrogens on the 9-BBN ligand in the solid state, while the 17-valence-electron complexes [CpTi(III){(mu-H)(2)BC8H](14)}(2)(THF)] (3), [Cp*Ti(III){(mu-H)(2)BC8H14}(2)(THF)] (4), and [Cp*Ti(III){(mu-H)(2)BC8H14}(2)(NC5H5)] (7) display no agostic interactions. Agostic interactions in Ti(III) species are uncommon. While the Ti center dot center dot center dot H distance can be indicative of an agostic interaction, other structural parameters provide more reliable indication of such an interaction. These are the shortening of the Ti-B distance, the lengthening of the B-C(alpha) distance, the sharpening of the Ti-B-C(alpha) angle, and the narrowing of the dihedral angle between the TiH2 and H2B planes in 9-BBN ligands that adopt an agostic interaction with titanium.

  DOI：

  10.1021/om8009014