具有不同感度的硝胺类化合物：作为含能材料的功能化二吡唑基-N-硝基亚甲基胺。
Nitramines with varying sensitivities: functionalized dipyrazolyl-N-nitromethanamines as energetic materials.
机构信息
Department of Applied Chemistry, China Agricultural University, Beijing 100193, P. R. China.
出版信息
Chemistry. 2013 Jul 1;19(27):8929-36. doi: 10.1002/chem.201300747. Epub 2013 May 16.
1,3-Dichloro-2-nitro-2-azapropane is an excellent precursor to dense energetic functionalized dipyrazolyl-N-nitromethanamines. This new family of energetic compounds was fully characterized by using (1)H, (13)C, and (15)N NMR and IR spectroscopy, differential scanning calorimetry, elemental analysis, and impact sensitivity tests. Additionally, single-crystal X-ray structuring was done for 3 and 5·CH3CN, which gave insight into structural characteristics. The experimentally determined densities of 2-9 fall between 1.69 and 1.90 g cm(-3). Heats of formation and detonation properties were calculated by using Gaussian 03 and EXPLO5 programs, respectively. The influence of different energetic moieties on the structural and energetic properties was established theoretically.
1,3-二氯-2-硝基-2-氮杂丙烷是一种出色的前驱体，可用于合成高密度含能官能化的二吡唑基-N-硝基亚甲基胺。通过使用 1H、13C 和 15N NMR 及 IR 光谱、差示扫描量热法、元素分析和撞击感度测试，对这一系列新型含能化合物进行了全面的表征。此外，还对 3 和 5·CH3CN 进行了单晶 X 射线结构分析，深入了解了它们的结构特征。2-9 的实测密度在 1.69 到 1.90 g cm(-3) 之间。使用 Gaussian 03 和 EXPLO5 程序分别计算了生成焓和爆轰性能。从理论上确定了不同含能基团对结构和能量性质的影响。
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