nitromethyl free radical | 16787-85-2

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: nitromethyl free radical
• 英文别名: nitromethyl radical；nitromethyl；Nitromethyl-radikal；Methannitronatanion
• CAS: 16787-85-2
• 化学式: CH₂NO₂
• 分子量: 60.0324
• InChiKey: VUHWIBLKRDNZSP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  4
• 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：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  nitromethyl free radical 以 gas 为溶剂， 生成 聚合甲醛 、 methyleneaminooxyl 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Fast beam photodissociation of the CH₂NO₂radical

  摘要：

  The photodissociation of the nitromethyl radical, CH2NO2, has been studied using a fast beam photofragment translational spectrometer. In these experiments, a fast beam of mass selected, internally cold nitromethyl radicals is formed via negative ion photodetachment of CH2NO−2 and subsequently dissociated. The recoiling photofragments are detected in coincidence using a microchannel plate detector equipped with a time- and position-sensing anode. Two dissociation product channels are observed at each of three dissociation wavelengths investigated in the range 240–270 nm and are identified as (I) CH2NO2→CH2NO+O and (II) CH2NO2→H2CO+NO. In marked contrast to the ultraviolet photodissociation of CH3NO2, no evidence is found for simple C–N bond fission to give (III) CH2NO2→CH2+NO2. Translational energy and angular distributions were obtained for the two observed channels. The translational energy distribution of channel (I) peaks at only 5–8 kcal/mol, while the distribution for channel (II) peaks at ∼60 kcal/mol. The angular distributions for both channels are largely isotropic. The nature of the electronic excitation and dissociation dynamics are considered at length. The upper state in the electronic transition is assigned to the 1 2B1 state. Results of attempts to model various aspects of the dissociation dynamics as statistical processes on the ground state surface indicate this mechanism is very unlikely. Instead, both dissociation channels are believed to occur primarily on excited state surfaces, and mechanisms for these processes are proposed.

  DOI：

  10.1063/1.465597
• 作为产物：
  描述：

  1-氨基-4-[(3-氨基-2,4,6-三甲基-5-磺基苯基)氨基]-9,10-二氧代-9,10-二氢-2-蒽磺酸 在 二氧化氮 作用下， 生成 nitromethyl free radical 、
  参考文献：
  名称：

  亚甲基（X3B1）自由基与一氧化氮和二氧化氮反应的动力学

  摘要：

  DOI：

  10.1021/j100340a011

文献信息

• The reaction of OH and OD with nitromethane and OD with perdeuteronitromethane
  作者：S. Zabarnick、J.W. Fleming、M.C. Lin

  DOI：10.1016/0301-0104(88)87177-5

  日期：1988.2