Energetic Salts with π‑Stacking and Hydrogen-Bonding Interactions Lead the Way to Future Energetic Materials

Among energetic materials, there
are two significant challenges
facing researchers: 1) to develop ionic CHNO explosives with higher
densities than their parent nonionic molecules and (2) to achieve
a fine balance between high detonation performance and low sensitivity.
We report a surprising energetic salt, hydroxylammonium 3-dinitromethanide-1,2,4-triazolone,
that exhibits exceptional properties, viz., higher density, superior
detonation performance, and improved thermal, impact, and friction
stabilities, then those of its precursor, 3-dinitromethyl-1,2,4-triazolone.
The solid-state structure features of the new energetic salt were
investigated with X-ray diffraction which showed π-stacking
and hydrogen-bonding interactions that contribute to closer packing
and higher density. According to the experimental results and theoretical
analysis, the newly designed energetic salt also gives rise to a workable
compromise in high detonation properties and desirable stabilities.
These findings will enhance the future prospects for rational energetic
materials design and commence a new chapter in this field.