Computational design and screening of promising energetic materials: The coplanar family of novel heterocycle-based explosives

A series of coplanar compounds based on triazine ring and triazole ring are proposed for the design of new energetic materials. The molecular structure, electronic structure, stability and detonation properties of these 40 compounds have been calculated by the density functional theory method. With the participation of hydroxyl, amino and nitro groups, these nitrogen-rich fused ring compounds have the characteristics of aromaticity and hydrogen bonding. At the same time, the standard molar heat capacity, standard molar entropy and standard molar enthalpy change trends of some representative compounds in the temperature range of 200–800 K were calculated. The detonation performance, stability and density of these coplanar compounds were compared. There are 25 compounds with high density (ρ = 1.80–1.94 g·cm⁻³), of which A3-2 exhibits excellent detonation performance (ρ = 1.93 g·cm⁻³, D = 8.86 km·s⁻¹, P = 36.27 GPa), it is a potential candidate for high energy density materials. These research results provide a theoretical basis for the future design and screening of new energetic materials.