Design and exploration of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives as energetic materials

According to the fact that 5-nitro-3-trinitromethyl-1H-1,2,4 triazole (NTNMT) is a successful, good explosive, energetic groups such as -CH₃, -NH₂, -NHNO₂, -NO₂, -ONO₂, -NF₂, -CN, -NC, -N₃ groups were introduced into NTNMT and their oxygen balance was at about zero. The energetic properties, detonation performance, and sensitivity were studied at the B3LYP/6-31G** level of density functional theory to seek for possible high energy density compounds. The effects of substituent groups on heat of formation (HOF), density ρ, detonation velocity D, detonation pressure P, detonation energy Q, and sensitivity (evaluated using oxygen balance OB, the nitro group charges -Q_NO2, and bond dissociation energies BDE were studied and discussed. The order of contribution of the substituent groups to ρ, D, and P was -NF₂ > -ONO₂ > -NO₂ > -NHNO₂ > -N₃ > -NH₂ > -NC > -CN > -CH₃; while to HOF is -N₃ > -NC > -CN > -NO₂ > -NF₂ > -ONO₂ > -NH₂ > -NHNO₂ > -CH₃. The trigger bonds in the pyrolysis process for NTNMT derivatives may be N-NO₂, N-NH₂, N-NHNO₂, C-NO₂, or O-NO₂ varying with the attachment of different substituents. Results show that NTNMT-NHNO₂, -NH₂, -CN, and -NC derivatives have high detonation performance and good stability. In a word, the oxygen balance at about zero strategy in this work offers new routes for the improvement in properties and stabilities of energetic materials. In the present paper, several 5-nitro-3-trinitromethyl-1H-1,2,4 triazole (NTNMT) derivatives were designed. Their energetic properties, detonation performance, and sensitivity were studied at the B3LYP/6-31G** level of density functional theory (DFT) to seek for possible high energy density compounds (HEDCs). The different substituents have some changes in the influence on heat of formation (HOF), density ρ, detonation velocity D, detonation pressure P, detonation energy Q, and sensitivity. In a word, the oxygen balance at about zero strategy in this work offers new routes for the improvement in properties and stabilities of energetic materials.