Cocrystal of 4,5′-dinitro-3′H-2,4′-bi(1,2,3-triazole) and imidazole: a promising strategy for development of heat-resistant energetic materials

•Design and synthesis of new heat-resistant energetic cocrystal.•The cocrystal was well characterized by X-ray diffraction, NMR and DSC.•The interaction force between cocrystal molecules was analyzed by DFT. Improving stability is one of the pursuits of exploring energetic materials, and co-crystallization technology is one of the research approaches to achieve this goal. A heat-resistant energetic cocrystal combining 4,5′-dinitro-3′H-2,4′-bi(1,2,3-triazole) (DNBTA) and imidazole was synthesized and confirmed by single-crystal X-ray diffraction. Its physicochemical properties were fully investigated and pleasantly found that it has excellent mechanical stabilities (IS > 40 J, FS > 360 N) and thermal stability (Td = 313 °C), which is much higher than the DNBTA (Td = 195 °C). It was well explained by crystal structures, noncovalent interaction (NCI), electrostatic potentials (ESP), Hirshfeld surface analysis and atoms in molecules (AIM) theory. This work highlights the influence of energetic properties by the co-crystallization technology and reaffirmed its important position in the field of heat-resistant energetic compounds. [Display omitted]