Theoretical calculation of nitro-1-(2,4,6-trinitrophenyl)-1H-azoles
energetic compounds
Abstract
In order to study the properties of new energetic compounds formed by
introducing nitroazoles into 2,4,6-trinitrobezene, the density, heat of
formation and detonation properties of 36
nitro-1-(2,4,6-trinitrobenzene)-1H-azoles energetic compounds are
studied by density functional theory, and their stability and melting
point are predicted. The results show that most of target compounds have
good detonation properties and stability. And it is found that
nitro-1-(2,4,6-Trinitrophenyl)-1H-pyrrole compounds and
nitro-1-(2,4,6-trinitropenyl)-1H-Imidazole compounds have good thermal
stability, and their weakest bond is C-NO2 bond, the bond dissociation
energy of the weakest bond is 222 kJ mol-1-238 kJ mol-1 and close to TNT
(235 kJ mol-1). The weakest bond of the other compounds may be the C-NO2
bond or the N-N bond, and the strength of the N-N bond is related to the
nitro group on azole ring.