Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds.

Density functional theory (DFT) methods were employed to design a new family of wing-like and propeller-like multi-tetrazole molecules based on the combination of N-center multi-tetrazole and various energetic groups. The optimized geometry, electronic properties, 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 energetic groups were investigated as well. These newly designed wing-like and propeller-like multi-tetrazole molecules exhibit acceptable oxygen balance, moderate impact sensitivities, high density, excellent heats of formation, and good detonation performance. Especially, B3, B4, B5, and B6 are very helpful for enhancing their detonation performance (D ≥ 9500 m·s−1, P ≥ 41 GPa) are promising candidates for new environmentally friendly HEDMs.