methyltitanium(II) hydride | 702646-00-2

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: methyltitanium(II) hydride
• CAS: 702646-00-2
• 化学式: CH₄Ti
• 分子量: 63.9228
• InChiKey: SISSUPDPCAJIGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.31
• 重原子数：
  2.0
• 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 、 methane 以 solid matrix 为溶剂， 生成 methyltitanium(II) hydride 、 dimethyltitanium dihydride
  参考文献：
  名称：

  Reactions of Methane with Titanium Atoms:  CH₃TiH, CH₂TiH₂, Agostic Bonding, and (CH₃)₂TiH₂

  摘要：

  Laser-ablated titanium atoms react with methane to form the insertion product CHOH, which undergoes a reversible photochemical (x-H transfer to give the methylidene complex CH2=TiH2. On annealing a second methane activation occurs to produce (CH3)(2)TiH2. These molecules are identified from matrix infrared spectra by isotopic substitution (CH4, (CH4)-C-13, CD4, CH2D2) and comparison to DFT frequency calculations. The computed planar structure for singlet ground-state CH2=TiH2 shows CH2 distortion and evidence for agostic bonding (H-C-Ti, 91.4 degrees), which is supported by the spectra for CHD=TiHD.

  DOI：

  10.1021/ic0502574