[CpTi(2,3,5,6-tetraphenylphenoxide)(C4H2(tBu)2-2,5)]*benzene | 517865-04-2

• 英文名称: [CpTi(2,3,5,6-tetraphenylphenoxide)(C4H2(tBu)2-2,5)]*benzene
• CAS: 517865-04-2
• 化学式: C₆H₆*C₄₇H₄₆OTi
• 分子量: 752.875
• InChiKey: OUJLFNUIOIAAAH-UHFFFAOYSA-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

• 作为反应物：
  描述：

  [CpTi(2,3,5,6-tetraphenylphenoxide)(C4H2(tBu)2-2,5)]*benzene 以 氘代苯 为溶剂， 生成 [CpTi(2,3,5,6-tetraphenylphenoxide)(C4H2(tBu)2-2,4)]
  参考文献：
  名称：

  Ancillary Ligand Control of the Regiochemistry of Coupling of 3,3-Dimethyl-1-butyne at Titanium Metal Centers

  摘要：

  The ambient-temperature sodium amalgam (2 Na per Ti) reduction of hydrocarbon solutions of [Cp(ArO)TiCl2] (ArO = 2,3,5,6-tetraphenylphenoxide) (1) in the presence of 3,3-dimethyl-1-butyne yields the 2,5-di(tert-butyl)titanacyclopentadiene compound [Cp(ArO)Ti(C4H2Bu2t -2,5)] (2). An X-ray diffraction study of 2 confirms the regiochemistry and shows carbon-carbon distances of 1.343(3) and 1.492(3) Angstrom for the double and single bonds, respectively. In contrast the analogous reaction of either [Cp2TiCl2] or [(ArO)(2)TiCl2] in the presence of 3,3-dimethyl-1-butyne yields the corresponding 2,4-di(tert-butyl)titanacyclopentadiene compounds. When 2 is heated at 100 degreesC for a few days in C6D6 solution, isomerization to the more stable 2,4-di(tertbutyl) regioisomer 3 is observed by NMR. An attempt is made to rationalize the regiochemistry of the kinetically formed titanacyclopentadiene in terms of steric factors within the intermediate bis(alkyne) complex.

  DOI：

  10.1021/om0209677
• 作为产物：
  描述：

  3,3-二甲基-1-丁炔 、 [(η(5)-C5H5)Ti(OC6HPh4-2,3,5,6)Cl2] 、 苯 在 sodium amalgam 作用下， 以 苯 为溶剂， 以26%的产率得到[CpTi(2,3,5,6-tetraphenylphenoxide)(C4H2(tBu)2-2,5)]*benzene
  参考文献：
  名称：

  Ancillary Ligand Control of the Regiochemistry of Coupling of 3,3-Dimethyl-1-butyne at Titanium Metal Centers

  摘要：

  The ambient-temperature sodium amalgam (2 Na per Ti) reduction of hydrocarbon solutions of [Cp(ArO)TiCl2] (ArO = 2,3,5,6-tetraphenylphenoxide) (1) in the presence of 3,3-dimethyl-1-butyne yields the 2,5-di(tert-butyl)titanacyclopentadiene compound [Cp(ArO)Ti(C4H2Bu2t -2,5)] (2). An X-ray diffraction study of 2 confirms the regiochemistry and shows carbon-carbon distances of 1.343(3) and 1.492(3) Angstrom for the double and single bonds, respectively. In contrast the analogous reaction of either [Cp2TiCl2] or [(ArO)(2)TiCl2] in the presence of 3,3-dimethyl-1-butyne yields the corresponding 2,4-di(tert-butyl)titanacyclopentadiene compounds. When 2 is heated at 100 degreesC for a few days in C6D6 solution, isomerization to the more stable 2,4-di(tertbutyl) regioisomer 3 is observed by NMR. An attempt is made to rationalize the regiochemistry of the kinetically formed titanacyclopentadiene in terms of steric factors within the intermediate bis(alkyne) complex.

  DOI：

  10.1021/om0209677