Theoretical studies on two novel series of energetic cyclic nitramines

Abstract

Density functional theory calculations at the B3LYP/6-31G** theoretical level were performed for two series of guanidine-fused bicyclic skeleton derivatives (B-B7 and C-C7). The heats of formation (HOFs) were calculated via isodesmic reaction; the detonation properties were evaluated using the Kamlet–Jacobs equations; the bond dissociation energies were also analyzed to investigate the thermal stability of the cyclic nitramines. The results show that all the derivatives have high positive HOFs; compounds containing –N3 groupshave the highest HOFs, while compounds containing –NF2 groups have the highest density and detonation properties. Taking both of the detonation properties and thermal stabilities into consideration, compounds B1, B2, B5, C3, and C5 can be considered as the potential candidate of high-energy density compounds.