(methoxy)dioxochromium(VI) chloride | 210287-84-6

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: (methoxy)dioxochromium(VI) chloride
• CAS: 210287-84-6
• 化学式: CH₃ClCrO₃
• 分子量: 152.483
• InChiKey: WLMLYXQHPIFQPH-OPJBSFSWSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.55
• 重原子数：
  6.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  氧18取代的甲醇 、 二氯氧化铬 以 gaseous matrix 为溶剂， 生成 (methoxy)dioxochromium(VI) chloride
  参考文献：
  名称：

  Matrix Isolation Infrared Spectroscopic and Density Functional Study of the Mechanism of the Oxidation of CH₃OH by CrCl₂O₂

  摘要：

  The matrix isolation technique has been employed to isolate several intermediates, in sequence, in the oxidation of CH3OH by CrCl2O2. Consistent with previous theoretical calculations, a hydrogen-bonded complex formed initially after twin jet deposition and was enhanced by matrix annealing to 33 K. This complex was photodestroyed by Hg are irradiation with lambda < 500 nm, and led to the production of HCl and ClCrO2OCH3. These species were also produced by room temperature reaction of the two precursors in a flow system followed by rapid matrix trapping. Heating the flow reaction zone above 150 degrees C led to destruction of ClCrO2OCH3, and production of CH2O and HCl. Above 250 degrees C bands due to CH2O were destroyed and bands due to CO and CO2 grew in. High-level density functional calculations (B3LYP/6-311G*) were carried out to identify potential intermediates in this system and to provide theoretical vibrational spectra for comparison to experiment.

  DOI：

  10.1021/ja9808752