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 °C), 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.