Design of insensitive high explosives based on FOX-7: a theoretical prospectives

This article presents a theoretical study of three insensitive high explosives based on the FOX-7 moiety. A few heterocyclic five- and six-member nitrogen-rich compounds have been created in an effort to better serve as a potential insensitive high explosive. It has been addressed how these molecules should be optimised in terms of stability, sensitivity, detonation properties, IR frequency computations, formal charge calculations, and more. Comprehensive research has been done on these compounds' molecular density and energy of activation associated with the conversion from nitro (C-NO₂) to nitrito (C-ONO) during the initial phase of their decomposition. The bond dissociation energy along with BSSE correction for the most reactive C-NO₂ bond is examined. The two designed molecules have intra-molecular hydrogen-bonding while other does not have any intra-molecular hydrogen-bonding. The newly designed compounds exhibit higher detonation values compared to TNT, which suggests that they ought to be prepared in a laboratory by skilled experimenters.

The stability of the C-NO₂ link and the covalent character of the bonds have both been calculated using the atoms in molecule (AIM) method. The electronic structure calculations have been recovered at DFT method with aug-cc-pVDZ basis set using the Gaussian-16 quantum chemistry programme.