[Ti(MeC(2-C5H4N)(CH2N-3,5-C6H3Me2)2)(κ2-N(tBu)CH=C(Ph)C(Ph)=CH)] | 959627-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Ti(MeC(2-C5H4N)(CH2N-3,5-C6H3Me2)2)(κ2-N(tBu)CH=C(Ph)C(Ph)=CH)]
• CAS: 959627-90-8
• 化学式: C₄₅H₅₀N₄Ti
• 分子量: 694.799
• InChiKey: WIVOSHKQJKJGEU-ZLNRLMLVSA-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

• 作为产物：
  描述：

  [Ti(N(t)Bu)(MeC(2-C5H4N)(CH2N-3,5-C6H3Me2)2)(pyridine)] 、 苯乙炔 以 甲苯 为溶剂， 以39%的产率得到[Ti(MeC(2-C5H4N)(CH2N-3,5-C6H3Me2)2)(κ2-N(tBu)CH=C(Ph)C(Ph)=CH)]
  参考文献：
  名称：

  Imido-Alkyne Coupling in Titanium Complexes:  New Insights into the Alkyne Hydroamination Reaction

  摘要：

  Titanium imido complexes [Ti(NR)((N2Npy)-N-Ar)(L)](N(2)AN(py) = MeC(2-C5H4N)(CH2NAr)(2), Ar = 4-C6H4Me or 3,5-C6H3Me2) have been prepared from the corresponding bis(amide) complexes [Ti((N2Npy)-N-Ar) (NMe2)(2)]. The reaction chemistry of the imido ligand has been investigated with aryl acetylenes, affording the { 2 + 2} cycloaddition products [Ti((N2Npy)-N-Ar){kappa(2)-N('Bu)CH=CAr'}] (Ar'= Ph and 4-C6H4Me) which represent a catalytic intermediate in the anti-Markovnikov hydroamination of terminal alkynes. Reaction of these azatitanacyclobutene complexes with tert-butylamine completes the catalytic cycle, affording trans-cinnamyl(tert-butyl)amine; conversely, reaction with a second equivalent of alkyne afforded a second insertion product, an azatitanacyclohexadiene [Ti(N2Npy){kappa(2)-N('Bu)CH=C(Ar')C(Ar') = CH}], two examples of which have been characterized by X-ray crystallography. Studies into the catalytic hydroamination of phenyl acetylene with tert-butylamine have been performed and indicate that the formation of an azatitanacyclohexadiene complex represents a deactivation pathway in this catalytic reaction.

  DOI：

  10.1021/om700758v