Theoretical Investigation of Energetic Materials Based on Imidazole Framework Featuring Azido/Nitro/Nitrato/Fluoro Groups

Abstract

Development of new high-energy materials (HEMs) is one of the thrust areas of research. These compounds are important for various applications such as propellants, gas generations, explosives in mining, construction, civil and military applications, and safety equipment for national security and defense. HEMs based on imidazole frameworks are currently getting research spotlight due to their exceptional detonation performance with optimum sensitivity. This study reports five imidazole derivatives containing azido/nitro/nitrato/fluoro functional groups. These groups are viable options to design promising explosives with moderate sensitivity. Density functional theory (DFT) method is adopted to determine the geometries, thermodynamic properties, detonation properties, and impact sensitivity of the designed molecules. All the compounds have high density in the range of 1.89–2.03 g/cm³ along with high heat of formation. These compounds aid in new strategy to design HEMs with optimum sensitivity.