Dichloro(methylidene)molybdenum | 1000703-11-6

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: Dichloro(methylidene)molybdenum
• CAS: 1000703-11-6
• 化学式: CH₂Cl₂Mo
• 分子量: 180.873
• InChiKey: YFVHFFDQSRLLIE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.34
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  二氯甲烷 、 钼 以 solid matrix 为溶剂， 生成 Dichloro(methylidene)molybdenum 、
  参考文献：
  名称：

  Methylidyne XC⋮MX₃ (M = Cr, Mo, W; X = H, F, Cl) Diagnostic C−H and C−X Stretching Absorptions and Methylidene CH₂MX₂ Analogues

  摘要：

  Laser-ablated Cr, Mo, and W atoms react with di-, tri-, and tetrahalomethanes to form XC=MX3 (M Mo, W; X = H, F, Cl) methylidyne molecules as major products. Dihalomethanes also give a minor yield of CH2=MX2 methylidenes. The electronic state and bonding changes in the CH2=CrCl2, CH2=CrFCl, and CH2-CrF2 methylidene series, but the Mo and W counterparts are calculated to be triplet state CH2=MX2 molecules. Identifications of these new carbon-metal multiple bond species are made through isotopic substitution (D, C-13) and isotopic frequency calculations using density functional theory. The HC=MX3 molecules exhibit C-H stretching frequencies in the 3030-3090 cm(-1) region and C=M stretching frequencies in the 1007-980 cm(-1) range, which vary slightly with the carbon hybridization as determined by the substituents employed here. The XC=MX3 molecules show very high C-X stretching frequencies in the 1540-1520 cm(-1) region for X = F and 1300-1230 cm(-1) for X = Cl due to strong bonds and the antisymmetric nature of the X-C-M vibrational mode.

  DOI：

  10.1021/om700689e