formyl-methyl-aminyl | 53578-20-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: formyl-methyl-aminyl
• CAS: 53578-20-4
• 化学式: C₂H₄NO
• 分子量: 58.0599
• InChiKey: PJZWLXIOICICRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.62
• 重原子数：
  4.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  31.17
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  N,N-二甲基甲酰胺 以 gaseous matrix 为溶剂， 生成 甲基自由基 、 二甲氨基 、 formyl radical 、 formyl-methyl-aminyl
  参考文献：
  名称：

  Electronic accessibility of dissociation channels in an amide: N,N-dimethylformamide photodissociation at 193 nm

  摘要：

  Measurement of the photofragment velocity and angular distributions from the photodissociation of N,N-dimethylformamide at 193 nm in its πnbπ* absorption evidences three competing dissociation channels: HCON(CH3)2→HCO(X̃ 2A′)+N(CH3)2(X̃ 2B1); HCO(X̃ 2A′)+N(CH3)2(Ã 2A1); and HCONCH3+CH3. (H atom eliminations are not probed.) These products are formed in a ratio of 0.15±0.04:0.49±0.09:0.36±0.07, determined by use of trimethylamine as a calibrant molecule. Nitrogen–carbonyl bond fission occurs on a rapid time scale with an angular distribution of the dissociation products given by β=1.2±0.2. Excited state N(CH3)2 products are formed quasidiabatically from the initial planar geometry, whereas symmetry-breaking vibrations allow one-electron matrix elements to couple the initial electronic configuration to the ground state N(CH3)2+HCO channel. Competition of nitrogen–methyl bond fission is evidence of the strong coupling between the πnbπ* excitation and the nitrogen–methyl reaction coordinate; ab initio calculations confirm that the electronic excitation is not localized on the N–C=O moiety. We also include here an advance report of the excited state energy of the N(CH3)2(Ã 2A1) radical, which is found to be 1.59 eV.

  DOI：

  10.1063/1.478898