Formylcarben | 39762-96-4

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 卡宾型1,3-偶极化合物
• 英文名称: Formylcarben
• 英文别名: formyl carbene；Ethenolate
• CAS: 39762-96-4
• 化学式: C₂H₂O
• 分子量: 42.0373
• InChiKey: UBXLAXBUHBLQHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  3
• 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：
  23.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  diazoacetaldehyde 以 水 为溶剂， 生成 乙烯酮 、 Formylcarben
  参考文献：
  名称：

  Chiang; Kresge; Popik, Journal of the Chemical Society. Perkin Transactions 2 (2001), 1999, # 6, p. 1107 - 1109

  摘要：

  DOI：

文献信息

• Fast beam photodissociation spectroscopy and dynamics of the vinoxy radical
  作者：David L. Osborn、Hyeon Choi、David H. Mordaunt、Ryan T. Bise、Daniel M. Neumark、Celeste McMichael Rohlfing

  DOI：10.1063/1.473419

  日期：1997.2.22

  The spectroscopy and photodissociation dynamics of the vinoxy (CH2CHO) radical B̃(2A″) ←X̃(2A″) transition have been investigated by fast beam photofragment translational spectroscopy. We show conclusively that excitation to the B̃ state is followed by predissociation, even for the origin transition. Two photodissociation channels are observed: (1) CH3+CO, and (2) H+CH2CO, with a branching ratio of ≈1:4. The form of the translational energy distributions imply a significant exit barrier to formation of CH3+CO, and a considerably smaller barrier for H+CH2CO formation. Dissociation ultimately proceeds by internal conversion to the ground electronic state; the internal conversion rate appears to be significantly enhanced by a curve crossing with either the Ã(2A) or C̃(2A) states. Ab initio calculations of critical points on the global potential energy surfaces aid in determining the dissociation mechanism. We present a simple model for dissociation over a barrier, the statistical adiabatic impulsive model, which satisfactorily reproduces the translational energy distributions.
• Chiang; Kresge; Popik, Journal of the Chemical Society. Perkin Transactions 2 (2001), 1999, # 6, p. 1107 - 1109
  作者：Chiang、Kresge、Popik

  DOI：——

  日期：——