Melamine N-oxide based self-assembled energetic materials with balanced energy & sensitivity and enhanced combustion behavior

Development of advanced energetic materials with promising properties has been intensely-pursued over the past decades. However, traditional strategies for integrating fuel skeleton and oxidizing groups into an organic molecule are very difficult to balance the contradictory relationship between high energy and low sensitivity of energetic materials. In this work, we present a promising approach to develop advanced energetic materials through intermolecular assembly of nitrogen-rich triazine energetic compounds and high-energy oxidants. Under the direction of electrostatic potential and proton affinity calculations, a novel energetic compound 2,4,6-triamino-1,3,5-triazine-1,3-dioxide (TTDO) was rationally designed and synthesized. The easy and effective self-assembly of TTDO with high-energy oxidants afforded a series of novel advanced energetic materials with a good balance between energy and sensitivity. Among these self-assembled energetic materials, TTDOP (a self-assembled energetic material between TTDO and HClO₄) showed a very high density (2.047 g cm⁻³ at 100 K), detonation properties (9284 m s⁻¹ and 41 GPa) as high as that of HMX and better mechanical sensitivity (13 J and 144 N). Moreover, TTDOP exhibited great promise as a substitute for ammonium perchlorate (AP) in solid propellant formulations due to its high combustion and propulsion performances. This work opens a new avenue to develop intermolecular energetic materials with well balanced energy & sensitivity and versatile functionality.