methyl titanium fluoride | 749253-00-7

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: methyl titanium fluoride
• CAS: 749253-00-7
• 化学式: CH₃FTi
• 分子量: 81.9132
• InChiKey: RJTMNGCIINTTMR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.0
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  四氢化物钛 、 氟甲烷 以 gaseous matrix 为溶剂， 生成 methylenetitanium(IV) fluoride hydride 、 methyl titanium fluoride 、 dimethyltitanium(IV) fluoride
  参考文献：
  名称：

  Preparation of CH₃TiF and (CH₃)₂TiF₂ from the Reaction of CH₃F with Laser-Ablated Ti Atoms

  摘要：

  Laser-ablated Ti atoms react with CH3F upon condensation with excess argon to form primarily CH3TiF and (CH3)(2)-TiF2. Irradiation in the UV region promotes alpha-hydrogen rearrangement of CH3TiF to CH2=TiHF and increases the yield of (CH3)(2)TiF2. Annealing to allow diffusion and reaction of more CH3F markedly increases the yield of (CH3)(2)-TiF2. This shows that the CH3TiF + CH3F reaction is spontaneous and that triplet state CH3TiF is an extremely reactive molecule. B3LYP calculations are extremely effective in predicting vibrational frequencies and isotopic shifts for CH3TiF and (CH3)(2)TiF2 and thus in confirming their identification from matrix infrared spectroscopy.

  DOI：

  10.1021/ic049342m