methylidynerhenium(VI) dichloride fluoride | 957185-59-0

• 分子结构分类: 有机化合物
• 英文名称: methylidynerhenium(VI) dichloride fluoride
• CAS: 957185-59-0
• 化学式: CHCl₂FRe
• 分子量: 289.13
• InChiKey: HCRUILUMZHWWSI-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  1.92
• 重原子数：
  5.0
• 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：

  铼 、 二氯氟甲烷 以 neat (no solvent, gas phase) 为溶剂， 生成 methylidynerhenium(VI) dichloride fluoride
  参考文献：
  名称：

  Infrared and DFT Investigations of the XC⋮ReX₃ and HC⋮ReX₃ Complexes:  Jahn−Teller Distortion and the Methylidyne C−X(H) Stretching Absorptions

  摘要：

  The XC ReX3 complexes (X = F, Cl) are produced by CX4 reaction with laser-ablated Re atoms, following oxidative C-X insertion and alpha-halogen migration in favor of the carbon-metal triple bond and are identified through the observation of characteristic absorptions in the argon matrix infrared spectra and comparison with vibrational frequencies calculated by density functional theory. The methylidyne C-F and C-Cl stretching absorptions are observed near 1584 and 1328 cm(-1), and the C-H stretching modes for HC ReX3 at 3104 and 3097 cm(-1), respectively, which are substantially higher than the precursor stretching modes and in agreement with the general trend that higher s-orbital character in carbon hybridization leads to a higher stretching frequency. The Jahn-Teller effect in the doublet-state XC ReX3 and HC ReX3 complexes gives rise to distorted structures with C-S symmetry and two equivalent longer Re-X bonds and one slightly shorter Re-X bond.

  DOI：

  10.1021/ic701014u