Multipurpose Energetic Materials by Shuffling Nitro Groups on a 3,3′‐Bipyrazole Moiety,Chemistry - A European Journal

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Multipurpose Energetic Materials by Shuffling Nitro Groups on a 3,3′‐Bipyrazole Moiety
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2018-10-24 , DOI: 10.1002/chem.201804418
Dheeraj Kumar _{1,

2} , Yongxing Tang ₁ , Chunlin He ₁ , Gregory H. Imler ₃ , Damon A. Parrish ₃ , Jean'ne M. Shreeve ₁

Affiliation

A family of 3,3′‐bipyrazole‐based energetic compounds having C‐NO₂/N‐NO₂ 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‐NO₂/N‐NO₂), 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 [¹H, ¹³C{¹H}, ¹⁵N], 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.

中文翻译：

通过3,3'-联吡唑部分上的硝基基团改组的多用途含能材料

通过使用各种硝化条件，合成了具有C-NO ₂ / N-NO ₂官能团的3,3'-联吡唑基高能化合物。与相应的硝基吡唑类似物相比，联吡唑的这些硝基衍生物具有更高的密度和能量，同时保持了所需的热稳定性和敏感性。根据高能硝基基团（C-NO ₂ / N-NO ₂）的数量和性质，获得了不同种类的高能材料，例如绿色初级炸药，高性能二级炸药和耐热炸药。所有化合物均通过IR，NMR [ ¹ H，¹³ C { ¹ H}，¹⁵ N]，元素分析和差示扫描量热法（DSC）。还通过单晶X射线衍射研究对四个结构进行了表征。分别使用高斯03和EXPLO5 v6.01程序计算了地层热和爆轰性能。

更新日期：2018-10-24

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