methylidene molybdenum dihydride | 856890-53-4

• 分子结构分类: 有机化合物
• 英文名称: methylidene molybdenum dihydride
• 英文别名: methylidene Mo dihydride
• CAS: 856890-53-4
• 化学式: CH₄Mo
• 分子量: 111.983
• InChiKey: GOCIKDIIGAMGHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.57
• 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：
  0.0
• 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：

  钼 、 methane 以 solid matrix 为溶剂， 生成 甲基氢化钼 、 methylidyne molybdenum trihydride 、 methylidene molybdenum dihydride
  参考文献：
  名称：

  Infrared Spectra of CH₃−MoH, CH₂MoH₂, and CH⋮MoH₃ Formed by Activation of CH₄ by Molybdenum Atoms

  摘要：

  Reaction of laser-ablated Mo atoms with CH4 in excess argon forms the CH3-MoH, CH2=MoH2, and CH MoH3 molecules, which are identified from infrared spectra by isotopic substitution and density functional theory frequency calculations. These simple methyl, methylidene, and methylidyne molybdenum hydride molecules are reversibly interconverted by a-H transfers upon visible and ultraviolet irradiations. The methylidene dihydride CH2=MoH2 exhibits CH2 and MoH2 distortion and agostic interaction to a lesser degree than CH2=ZrH2. Molybdenum methylidyne trihydride CH MoH3 is a stable C-3v symmetry molecule.

  DOI：

  10.1021/ja0511568