(methylidene)MoHF | 868382-55-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: (methylidene)MoHF
• CAS: 868382-55-2
• 化学式: CH₃FMo
• 分子量: 129.973
• InChiKey: SCYPOZULCSQLLL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.12
• 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：
  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：

  氟甲烷 、 钼 以 not given 为溶剂， 生成 (methylidene)MoHF 、 (methylidyne)MoH2F
  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

文献信息

• Infrared Spectra of the CH₃−CrF, CH₂WHF, and CH⋮WH₂F Molecules:  Reversible Photochemical Interconversion by α-Hydrogen Transfer
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/om050613q

  日期：2005.11.1

  transfer between carbon and metal atoms. The methylidene complexes are formed on ultraviolet irradiation (240−380 nm) at the expense of the methylidyne complexes, and the process is reversed on visible irradiation (λ > 420 nm). Calculations show that one α-H is distorted toward the metal atom, which provides evidence of strong agostic interaction in the methylidene ground state molecules.

  通过在过量的氩气中缩合过程中激光烧蚀的金属原子与甲基氟的反应形成了6族甲基金属氟化物，亚甲基和亚甲基二炔配合物（CH 3 -MF，CH 2 MHF和CH⋮MH 2 F），并且已被鉴定出通过矩阵红外光谱。CH 3 -CrF分子更加稳定，并且是唯一发现Cr的产物，并且观察到Mo的所有三个可比较的能量产物，但只有更稳定的CH 2 WHF和CH⋮WH 2F形式的W被俘获。由于碳和金属原子之间的α氢转移，最后一个分子是光可逆的。亚甲基络合物是在紫外线（240-380 nm）照射下形成的，但以亚甲基络合物为代价，而该过程在可见光照射（λ> 420 nm）上是相反的。计算表明，一个α-H朝金属原子变形，这提供了在亚甲基基态分子中强烈的扰动相互作用的证据。