Five Energetic Cocrystals of BTF by Intermolecular Hydrogen Bond and π-Stacking Interactions

Abstract

Five novel BTF (benzotrifuroxan) cocrystals, possessing a similar density to RDX (1,3,5-trinitrohexahydro-1,3,5-triazine), have been prepared and reported first. Their single-crystal structures are presented and discussed. Interactions between cocrystal formers are discussed with shifts in the IR spectra providing additional support for the presence of various interactions. Hydrogen-bonding and π-stacking interactions are found to be the most prominent. Especially, the interactions between electron-poor π-systems of BTF and electron-rich groups of other cocrystal formers such as nitro groups of TNB exist commonly in all five novel cocrystals. This kind of interaction can be a more potential driving force for energetic cocrystals, since explosives with poor active hydrogen bonds are usually hard to form cocrystals with other explosives for the lack of strong intermolecular interactions. Because of the changes in structure, the physicochemical characteristics including density and melting point together wit...