Theoretical studies on energetic properties of $s$-triazine substituted aminofurazan and aminofuroxan derivatives–high performance energetic material systems

A series of $s$-triazine substituted aminofurazan and aminofuroxan derivatives are investigated theoretically as potential high energy density materials (HEDMs). The crystal density, condensed heat of formation (HOF), detonation performance, acceleration ability, and critical pressure of initiation are estimated using empirical relationships. It is shown that the title compounds are characterized by high HOFs (817–4067 kJ/kg) and crystal density values (1.76–1.95 g/cm$^3$). The calculated detonation performance shows that derivatives substituted with -N$_3$ and -C(NO$_2$)$_3$ are potential candidates for future HEDMs. Moreover, the values of the critical pressure of initiation indicate that furoxan derivatives are more sensitive to shock and impact compared to their furazan counterparts and that, for the substitutes -NH$_2$ or nitrogen-containing heterocycles, a similar or lower impact sensitivity than that of TNT (2,4,6-trinitrotoluene) can be obtained.