Screening for energetic compounds based on 1,3-dinitrohexahydropyrimidine skeleton and 5-various explosopheres: molecular design and computational study.

摘要: In this paper, twelve 1,3-dinitrohexahydropyrimidine-based energetic compounds were designed by introducing various explosopheres into hexahydropyrimidine skeleton. Their geometric and electronic structures, heats of formation (HOFs), performance, thermal stability impact sensitivity discussed. It is found that the incorporation electron-withdrawing groups (-NO2, -NHNO2, -N3, -CH(NO2)2, -CF(NO2)2, -C(NO2)3) improves HOFs derivatives all substituents contribute to enhancing densities detonation properties (D, P) title compounds. Therein, substitution -C(NO2)3 features best performance with velocity 9.40 km s-1 pressure 40.20 GPa. An analysis bond dissociation energies suggests N-NO2 may be initial site in decompositions for most derivatives. Besides, -ONO2 -NF2 stand out lower sensitivity. Characters striking (D = 8.62 km s-1, P = 35.08 GPa; D = 8.81 km s-1, P = 34.88 GPa), good stability, acceptable (characteristic height H50 over 34 cm) lead novel 5,5-difluoramine-1,3-dinitrohexahydropyrimidine (K) 5-fluoro-1,3,5-trinitrohexahydropyrimidine (L) very promising materials. This work provides theoretical molecular design a reasonable synthetic route L further experimental synthesis testing.