Tungsten, hydromethyl- | 869983-02-8

• 英文名称: Tungsten, hydromethyl-
• CAS: 869983-02-8
• 化学式: CH₄W
• 分子量: 199.893
• InChiKey: TVTXLHGDOXNIRA-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：

  钨 、 氩 、 methane 以 gaseous matrix 为溶剂， 生成 Molecular hydrogen;tungsten 、 Argon;molecular hydrogen 、 tungsten(VI) methylidyne hydride 、 tungsten(IV) methylidene hydride 、 Tungsten, hydromethyl-
  参考文献：
  名称：

  Infrared Spectra of CH₃−CrH, CH₃−WH, CH₂WH₂, and CH⋮WH₃ Formed by Activation of CH₄ with Cr and W Atoms

  摘要：

  Laser-ablated W atoms react with CH4 in excess argon to form the CH3-WH, CH2=WH2, and CH WH3 molecules with increasing yield in this order of product stability. These molecules are identified from matrix infrared spectra by isotopic substitution. Tungsten methylidene and methylidyne hydride molecules are reversibly interconverted by alpha-H transfers upon visible and ultraviolet irradiations. Matrix infrared spectra and DFT/B3LYP calculations show that CH WH3 is a stable molecule with C-3v, symmetry, but other levels of theory were required to describe agostic distortion for CH2=WH2. Analogous reactions with Cr gave only CH3-CrH, which is calculated to be by far the most stable product.

  DOI：

  10.1021/ic051090h