A 1:1 ENERGETIC CO-CRYSTAL FORMED BETWEEN TRINITROTOLUENE AND 2,3-DIAMINOTOLUENE

A 1:1 co-crystal of trinitrotoluene (TNT) and 2,3-diaminotoluene was prepared by solvent evaporation, and the structure of the co-crystal was determined by single-crystal and powder X-ray diffraction. The results indicate that the main mechanism of co-crystallization originates from the intermolecular hydrogen bonding (amino-nitro) and pi-pi stacking. We also examined the Hirshfeld surfaces and associated fingerprint plots of the co-crystal and reveal that the structures are stabilized by H center dot center dot center dot H, O-H, O center dot center dot center dot O and C center dot center dot center dot C (pi-pi) intermolecular interactions. We analyzed the crystal packing and show its influence upon impact sensitivity. The results highlight that co-crystallization is an effective way to modify the sensitivity, oxygen balance and density of explosives.