Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine

Abstract

The amino- and nitro-groups are introduced into 4-(1H-1,2,4-triazole-1-yl) pyrimidine, and 31 derivatives are constructed to look for high-energy-density compounds. Both the thermal stability and detonation characteristics are considered in detail. The heat of formation (HOF) is calculated by using the G3MP2 method in the framework of the atomisation reaction. Furthermore, bond dissociation energy (BDE) is evaluated by designing the homolytic reaction. To explore the detonation characteristics of title molecules, the detonation pressure (P), crystal density (ρ), heat of detonation (Q), and detonation velocity (D) are calculated based on the Kamlet-Jacobs empirical equation, and the excellent detonation parameters are confirmed. To estimate the sensitivity to impact, the impact sensitivity (H 50) value and the free space in the crystal lattice (ΔV) are also considered. Finally, three derivatives (D2, D5, and E) are screened out as candidates for high-energy-density compounds (HEDCs).