Computational studies on the heats of formation, energetic properties, and thermal stability of energetic nitrogen-rich furazano[3,4-b]pyrazine-based derivatives

► The substitution of -N3, heterocycles, or NO2-substituted heterocycles is useful for increasing its HOF. ► -NF2, -ONO2, or -NO2 is an effective substituent for enhancing its detonation properties. ► The N-O bond in the ring is the weakest one and the ring cleavage may happen in thermal decomposition. ► Three compounds may be considered as potential high-energy candidates.