Design and properties of a new family of bridged bis(nitraminotetrazoles) as promising energetic materials

Abstract

Density functional theory (DFT) methods were employed to design a new family of bridged bis(nitraminotetrazoles) based on the combination of bistetrazoles and the energetic nitramino as well as various linkage groups (tetrazine 1, alkoxy 2, methylene 3, carbonyl 4, tetrazene 5, amine 6, hydrazine 7 and azo 8). The optimized geometry, electronic properties, IR spectra and thermodynamics were calculated for investigating the molecular stability and chemical reactivity. Their energetic parameters including density, heats of formation, detonation properties, and impact sensitivity were extensively evaluated and the effects of linkage groups were investigated as well. These newly designed bridged bis(nitraminotetrazoles) exhibit acceptable oxygen balance, moderate impact sensitivities, high density, excellent heats of formation and good detonation performance, which in some cases (D = 9.33 km s⁻¹, P = 38.95 GPa) are comparable to that of the high-energy explosive HMX, making them promising candidates for new environmentally friendly HEDMs.