(methylene-d2)oxonium-d | 67037-36-9

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机氧化物
• 英文名称: (methylene-d2)oxonium-d
• CAS: 67037-36-9
• 化学式: CH₃O
• 分子量: 34.0104
• InChiKey: WSFSSNUMVMOOMR-RIAYTAFFSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -0.21
• 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：
  21.4
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  (methylene-d2)oxonium-d 生成 deuterioformylium 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Dynamic isotope effect on the product energy partitioning in CH2OH+→CHO++H2

  摘要：

  The deuterium isotope effect on the product energy partitioning in the title reaction was investigated both experimentally and theoretically. The measured kinetic energy release (KER) showed a significant dependence on the position of deuteration. A reliable potential energy surface of the reaction was constructed from ab initio results using the recently developed interpolation algorithm. The classical trajectory calculation on this surface well reproduced the experimental finding. Close inspection of the potential energy surface revealed that the isotope effect on KER and the product rotations arose from the alteration of the symmetry of the reaction path near the transition state induced by the mass change upon isotopic substitution. The product vibrations were found to be affected by the change in the coupling constants which also arose from the mass-dependent change in the reaction path. Possibility of the quantum mechanical tunneling was also considered. Tunneling-corrected classical trajectory results were in excellent agreement with the experimental ones, indicating that the reaction proceeds via barrier penetration below the threshold.

  DOI：

  10.1063/1.477155
• 作为产物：
  描述：

  氘代甲醇 在 silanium cation 作用下， 生成 甲烷-d3 、 (methylene-d2)oxonium-d 、 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  质子亲合力和亚甲硅的形成热

  摘要：

  DOI：

  10.1021/j100399a009