imidazolium N,N'-dinitrourea | 1008532-13-5

• 英文名称: imidazolium N,N'-dinitrourea
• CAS: 1008532-13-5
• 化学式: CH₂N₄O₅*C₃H₄N₂
• 分子量: 218.129
• InChiKey: ZTEVSNXTIYSZBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.92
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  156.09
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  咪唑 、 1,3-二硝基脲 以 乙腈 为溶剂， 反应 12.0h， 以76%的产率得到imidazolium N,N'-dinitrourea
  参考文献：
  名称：

  Structural and thermal behavior of imidazolium N,N′-dinitrourea

  摘要：

  The structural and thermal behavior of energetic salts based on N,N'-dinitrourea (DNU) should be fully investigated for their further applications. In the present paper, the crystal structure and vibrational spectrum of imidazolium N,N'-dinitrourea ([IMI][DNU]) were investigated in detail. A slight twist or torsion was found in the cation and anion because of their interactions. These interactions also formed a stabilized hydrogen bond network. The vibrations of the functional groups were mainly exhibited in an infrared (IR) spectrum, and the skeletal stretching vibrations mainly appeared in a Raman spectrum. The non-isothermal kinetics of the title compound and its mixture with polyethylene glycol 10000 (PEG10000) were investigated with the methods of Kissinger and Ozawa. In situ IR analysis, mass spectral fragmentation, and bond dissociation enthalpy calculations showed that the initial decomposition step of [IMI][DNU] was the breakage of the N-N bond in the anion. The in situ IR of gaseous phase products and mass spectral fragmentation indicated that the main final products of [IMI][DNU] decomposition were N2O and imidazole. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.02.001