Solvent free Potassium 3,5‐dinitro‐6‐oxo‐1,6‐dihydropyrazin‐2‐olate 3D EMOF as thermally stable energetic material

Heat‐resistant explosives play a vital role in indispensable applications. For this, we have synthesized a novel, three‐dimensional, solvent‐free energetic metal−organic framework (EMOF) potassium 3,5‐dinitro‐6‐oxo‐1,6‐dihydropyrazin‐2‐olate (KDNODP) straightforwardly. The synthesized EMOF was characterized through IR, NMR spectroscopy, elemental analysis, and differential scanning calorimetry studies. Furthermore, single‐crystal X‐ray diffraction provided a complete description of KDNODP. It exhibits a three‐dimensional EMOF structure with remarkably balanced properties such as high density (2.11 g cm−3), excellent thermal stability (291 ℃), good detonation performance (8127 m s−1 and 26.94 GPa) and low mechanical sensitivity (IS = 35 J; FS = 360 N) than the commonly used heat‐resistant explosives HNS (density = 1.74 g cm‐3; VOD = 7164 m s‐1, DP = 21.65 GPa, IS = 5 J) as well as the similar reported energetic potassium MOFs. To gain insights into the packing and intermolecular interactions, the Hirshfeld surface and a 2D fingerprint analysis were examined. Additionally, scanning electron microscopy was used to investigate the particle size and morphological characteristics of KDNODP. These outcomes highlight a successful method for creating 3D EMOF based on a six‐membered heterocycle as a potential heat‐resistant energetic material.