| 136946-60-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• CAS: 136946-60-6
• 化学式: C₂H₃CoN
• 分子量: 100.046
• InChiKey: XBMVXIDKEPGBDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  乙腈 、 以 neat (no solvent, gas phase) 为溶剂， 生成 硝基二甲基苯基 、 氧化亚氮 、 、
  参考文献：
  名称：

  Structure and Reactivity Studies of CoHNO⁺ in the Gas Phase

  摘要：

  The structure and energetics of three CoHNO+ isomers [HCo(NO)(+) (1), Co(HNO)(+) (2), Co(NOH)(+) (3)] were probed by using density functional theory (DFT). Theory predicts that 2 is the most stable structure with 1 and 3 14.1 and 15.4 kcal/mol less stable. We were unable to locate the transition states for 2 --> 1 and 2 --> 3 conversions. DFT calculations predict D-o(CoH+-NO) = 34.6 kcal/mol and D-o(Co+-HNO) = 45.5 kcal/mol. The gas-phase ion chemistry of CoHNO+ was also studied by using Fourier transform ion cyclotron resonance (FTICR) mass spectrometry. CID and SORI-CID of CoHNO+ yield competitive formation of Co+, CoH+, and CoNO+. These results suggest that the barrier for 2 --> 1 conversion is less than 45.5 kcal/mol. Reactions with simple molecules were dominated by NO and HNO displacements. Potential energy surface diagrams are presented to explain these displacement reactions. Surprisingly, CoHNO+ reacts with methane by dehydrogenation to yield CoCH3NO+. Studies suggest CH3CoNO+ rather than Co(CH3NO)(+) as the structure for this ion.

  DOI：

  10.1021/jp991791y

文献信息

• Gas-phase chemistry of first-row transition-metal- and metal-containing ions with alkyl cyanides
  作者：Richard M. Stepnowski、John Allison

  DOI：10.1021/om00100a003

  日期：1988.10