Exploring a Fused Triazole-Tetrazine Binary CN Material for a Promising Initiating Substance

The pursuit of binary carbon-nitrogen (CN) materials with high density and good thermal stability presents a significant challenge due to the inherent trade-off between high-energy storage and low bond dissociation energy. In this study, we designed and synthesized (S)-1,2-bis(3-azido-1H-1,2,4-triazol-1-yl)diazene (BAzTD) and 2,9-diazidobis([1,2,4]-triazolo)[1,5-d:5′,1′-f][1,2,3,4]tetrazine (DAzTT) through a straightforward reaction. Remarkably, DAzTT demonstrated a high density of 1.816 g·cm^-3 (at 298 K) and a considerable thermal decomposition temperature of 216.86 °C. These properties outperform those of previously reported binary heterocyclic CN compounds and polyazido heterocyclic compounds. The quantum-chemical methods further substantiated the integral role of aromaticity as the driving force behind this difference. Additionally, the initiation capability of DAzTT was evaluated by a notably low minimum primary charge (MPC = 40 mg), surpassing conventional organic primary explosives, such as commercial 2-diazo-4,6-dinitrophenol (DDNP, MPC = 70 mg). The exceptional priming ability highlights the potential as an environmentally friendly replacement for toxic lead azide. DAzTT sets a new standard for binary CN compounds and provides a valuable precursor for high-nitrogen carbon nitride materials.