Department of Chemistry, University of Idaho, Moscow, ID, 83844-2343, USA.
Department of Chemistry, IIT Kanpur, Kanpur, 208016, India.
Chemistry. 2018 Nov 22;24(65):17220-17224. doi: 10.1002/chem.201804418. Epub 2018 Oct 24.
A family of 3,3'-bipyrazole-based energetic compounds having C-NO /N-NO functionalities was synthesized by using various nitrating conditions. These nitro derivatives of bipyrazole are significantly more dense and energetic compared to the corresponding nitropyrazole analogues while maintaining the desired thermal stability and sensitivity. Depending on the number and nature of energetic nitro groups (C-NO /N-NO ), different classes of energetic materials, such as green primary explosives, high-performance secondary explosives and heat-resistant explosives, were obtained. All the compounds were thoroughly characterized by IR, NMR [ H, C{ H}, N], elemental analysis, and differential scanning calorimetry (DSC). Four were also structurally characterized with single-crystal X-ray diffraction studies. Heats of formation and detonation performance were calculated using Gaussian 03 and EXPLO5 v6.01 programs, respectively.
一个基于 3,3'-联吡唑的含能化合物家族，具有 C-NO/N-NO 官能团，通过使用各种硝化条件合成。与相应的硝基金属吡唑类似物相比，这些联吡唑的硝基衍生物的密度和能量显著提高，同时保持了所需的热稳定性和灵敏度。根据含能硝基基团（C-NO/N-NO）的数量和性质，获得了不同类别的含能材料，如绿色起爆药、高性能二级炸药和耐热炸药。所有化合物都通过红外光谱（IR）、核磁共振（NMR [H、C{ H}、N]）、元素分析和差示扫描量热法（DSC）进行了彻底的表征。其中四个也通过单晶 X 射线衍射研究进行了结构表征。使用 Gaussian 03 和 EXPLO5 v6.01 程序分别计算了生成热和爆轰性能。
