Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment

A series of energetic compounds were derived from [1,2,4]triazolo[1,5-a][1,3,5]triazine and azo-bridged fused backbone by introducing the -NO₂, -NHNO₂, -ONO₂, -N₃, and -NH₂ explosophoric groups. The influence of explosophoric groups on energetic properties has been explored. All the compounds exhibit positive energy content (34.4-1955.4 kJ/mol) and densities (1.71-1.99 g/cm³) subject to fused triazole and triazine framework and various functional groups. The designed compounds with -NHNO₂, -ONO₂, and -NO₂ functional groups possess high detonation velocities (8.23-9.00 km/s), pressures (30.94-37.68 GPa), Gurney velocities (2.70-2.88 km/s), and power index (109-131%) superior to TNT (6.94 m/s, 22.0 GPa, 2.37 km/s, and 118%) and comparable with RDX (8.60 km/s, 33.92 GPa, 2.93 km/s, and 169%) and HMX (8.90 km/s, 38.39 GPa, 2.97 km/s, and 169%). Based on high nitrogen and energy content, performance parameters, and sensitivity data, the designed compounds show high potential to be used as energetic materials. Graphical abstract.