A Novel Energetic Nitroform Salt Derived from Bis-(Triazolyl)-Furoxan

This study presents the synthesis and comprehensive characterization of a novel nitroform salt, bis(2-methyl-3-amino-1,2,4-triazolyl)furoxan trinitromethanide (compound 2), derived from the molecular scaffold of bis-(2-methyl-3-amino-1,2,4-triazolyl)-furoxan (compound 1). The incorporation of the nitroform anion significantly enhances the energetic performance while maintaining moderate stability. Single-crystal X-ray diffraction analysis revealed that compound 2 crystallizes in the orthorhombic space group P212121 with a density of 1.712 g·cm−3. Although its crystal packing adopts a less optimal zigzag-type mixed stacking mode and exhibits uneven electrostatic potential distribution, an extensive intramolecular hydrogen-bonding network contributes to its structural stability, as evidenced by a thermal decomposition temperature of 141 °C and impact sensitivity of 17 J. Detonation parameters calculated using EXPLO5 software demonstrate superior performance (detonation velocity = 8271 m·s−1, detonation pressure = 26.9 GPa) compared to TNT and close proximity to RDX, coupled with markedly improved mechanical stability over both RDX and HMX. Hirshfeld surface and electrostatic potential analyses further elucidate the relationship between molecular structure and sensitivity, highlighting the critical role of hydrogen bonding in moderating mechanical sensitivity despite high energy content. These results underscore the potential of nitroform functionalization for designing advanced energetic materials with balanced performance and safety.