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Effective cocrystallization technology plays a significant role in regulating the properties of existing explosives. A new energetic cocrystal consisting of TNB and TNCB in a 1:1 molar ratio was synthesized via slow evaporation of absolute alcohol. The crystal structure of TNB/TNCB cocrystal was verified by single crystal X-ray diffraction. Four main non-covalent interactions were conducive in building the TNB/TNCB cocrystal, including C–H—O, C–Cl—O, NO 2 —π and NO 2 —NO 2  interactions. Through researching the different percentages of atom contacts, the NO 2 —π interaction is found to be the dominant non-covalent interaction. The melting points, impact sensitivities and detonation performances of cocrystal and coformers were measured and analyzed. The TNB/TNCB cocrystal was found to have a melting point of 100.2°C, which is between those of TNB (82.4°C) and TNCB (123.7°C). The cocrystal impact sensitivity (H 50  = 97.5 cm) was superior to that of TNB (H 50  = 59.6 cm) on account of the presence of insensitive TNCB (H 50  = 118.9 cm), which is more insensitive than TNT (H 50  = 83.5 cm, a common low-sensitive explosive). Moreover, the cocrystal detonation performance (detonation velocity: 7547 m/s, detonation pressure: 25.5 GPa) is also greater than that of TNT. Therefore, the TNB/TNCB cocrystal may be a promising future melt-cast carrier for insensitive melt-cast explosives.

TNB/TNCB cocrystal – an insensitive energetic cocrystal with low melting point