Theoretical studies on the role of each component in benzotrifuroxan/2,4,6-trinitrotoluene cocrystal

We studied the crystal structure, electronic properties, intermolecular interactions, and detonation performance of benzotrifuroxan/2,4,6-trinitrotoluene (BTF/TNT) cocrystal by theoretical methods. In the cocrystal, BTF combines with TNT to form the hydrogen bonds, which enhances the stability of the system and reduces the sensitivity of cocrystal explosive. TNT dominates the electronic properties of the BTF/TNT cocrystal. The interactions of C⋯O, O⋯H, O⋯O, and N⋯O are main driving force for forming the cocrystal and play an important role in determining its macroscopic behavior. Compared with the pure BTF crystal, the detonation performance of the cocrystal slightly decreases, but its impact sensitivity also reduces.