Theoretical exploration: the influence of five bridging methods on energetic benzene, imidazole and 1,2,4-triazole

Traditional energetic materials have limited space for energy enhancement and are unable to meet the future development needs of high-energy insensitive materials. This article designs 15 energetic compounds using benzene, imidazole, and triazole as skeleton, and direct connected, –N=N–, –NH–, –O–, –CH=CH– as bridging structural units. The density, enthalpy of formation, and detonation characteristics of these compounds were systematically studied using density functional theory. Predicting the sensitivity of compounds through analysis of electrostatic potential. The results indicate that the linking skeleton can effectively improve the detonation performance and density of energetic materials. Among them, using azo (–N=N–) and oxygen (–O–) as bridging units can not only increase the energy density of the compound, but also have lower sensitivity. Synthesise, the linking strategy can compensate for the shortcomings of traditional energetic materials and provide a theoretical basis for the design of high-energy and low sensitivity compounds.