Theoretical Investigation of N -Aminopolynitrodiazoles

The density functional theory (DFT) calculation method was used to investigate electronic structures, energy gaps and sensitivities of N -aminopolynitrodiazoles at B3LYP/aug-cc-pVDZ level. The heat of formation (HOF) in the solid phase and the density were predicted by the Politzer model. Thermal stabilities were predicted by bond dissociation energies (BDEs), and all the compounds were with high BDEs in the range of 238.94 kJ·mol -1 to 283.95 kJ·mol -1 . Kamlet-Jacob equations were employed to predict the detonation performance of the title compounds. Results show that 1-amino-3, 4, 5-trinitropyrazole (8.99 km·s -1 , 36.12 GPa) and 1-amino-2, 4, 5-trinitroimidazole (8.92 km·s -1 , 35.56 GPa) exhibit comparable detonation performance to those of cyclotrimethylenetrinitramine (RDX, 8.75 km·s -1 , 34.7 GPa) and cyclotetramethylenetet-ranitramine (HMX, 9.1 km·s -1 , 39.00 GPa). Considering thermal stability and detonation performance, 1-amino-3, 4, 5-trinitropyrazole and 1-amino-2, 4, 5-trinitroimidazole can be used as potential high energy density materials.