[(C5H4C2H4NMe2)TiCl2(2,2,6,6-tetramethylpiperidine-N-oxyl)] | 903515-67-3

• 英文名称: [(C5H4C2H4NMe2)TiCl2(2,2,6,6-tetramethylpiperidine-N-oxyl)]
• CAS: 903515-67-3
• 化学式: C₁₈H₃₂Cl₂N₂OTi
• 分子量: 411.251
• InChiKey: UBJMYXURQNWJAO-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  四氯化碳 、 [(C5H4C2H4NMe2)TiCl2(2,2,6,6-tetramethylpiperidine-N-oxyl)] 以 四氯化碳 、 氘代苯 为溶剂， 生成 [2-(dimethylamino)ethyl]cyclopentadienylTiCl3
  参考文献：
  名称：

  Density Functional Theory Calculations of Ti−TEMPO Complexes:  Influence of Ancillary Ligation on the Strength of the Ti−O Bond

  摘要：

  A series of mono(cyclopentadienyl) titanium TEMPO (2,2,6,6-tetramethylpiperidine-N-oxyl) complexes were investigated by density functional theory (DFT) calculations to study the influence of the ligands on the Ti-O bond energies. Mono-Cp complexes with pendant amino groups were found to possess significantly weaker Ti-O bonds than those lacking pendant donor ligands. On the basis of DFT predictions, a novel mono-Cp pendant dimethylamino complex, (CpTiCl2)-Ti-N(TEMPO) (12; Cp-N = C5H4CH2CH2N( CH3)(2)), was identified as a mono-Cp titanium TEMPO complex with a weak Ti-O bond (25 kcal/mol). The calculated bond energy of this complex is comparable to that of Cp2TiCl(TEMPO) (3; 17 kcal/mol). Thermolysis of 12 in the presence of CCl4 at 100 degrees C resulted in the formation of (CpTiCl3)-Ti-N, consistent with the predicted low Ti-O bond energy.

  DOI：

  10.1021/om060148c
• 作为产物：
  描述：

  2,2,6,6-四甲基哌啶氧化物 、 [2-(dimethylamino)ethyl]cyclopentadienylTiCl3 在 Li₃N 作用下， 以 四氢呋喃 为溶剂， 以27%的产率得到[(C5H4C2H4NMe2)TiCl2(2,2,6,6-tetramethylpiperidine-N-oxyl)]
  参考文献：
  名称：

  Density Functional Theory Calculations of Ti−TEMPO Complexes:  Influence of Ancillary Ligation on the Strength of the Ti−O Bond

  摘要：

  A series of mono(cyclopentadienyl) titanium TEMPO (2,2,6,6-tetramethylpiperidine-N-oxyl) complexes were investigated by density functional theory (DFT) calculations to study the influence of the ligands on the Ti-O bond energies. Mono-Cp complexes with pendant amino groups were found to possess significantly weaker Ti-O bonds than those lacking pendant donor ligands. On the basis of DFT predictions, a novel mono-Cp pendant dimethylamino complex, (CpTiCl2)-Ti-N(TEMPO) (12; Cp-N = C5H4CH2CH2N( CH3)(2)), was identified as a mono-Cp titanium TEMPO complex with a weak Ti-O bond (25 kcal/mol). The calculated bond energy of this complex is comparable to that of Cp2TiCl(TEMPO) (3; 17 kcal/mol). Thermolysis of 12 in the presence of CCl4 at 100 degrees C resulted in the formation of (CpTiCl3)-Ti-N, consistent with the predicted low Ti-O bond energy.

  DOI：

  10.1021/om060148c