Recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals

Noncovalent interactions, usually popular as hydrogen bonds, pi-pi interactions, halogen bonds, and n-pi stacking, usually have a considerable impact on the major performance of energetic molecular crystals for stability, energy density, and sensitivity. This article will highlight recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals such as traditional single-component explosive, energetic cocrystal, cocrystal with non-energetic molecules and energetic solvates through theoretical methods. Our discussion will concentrate on detailed relationships of specific intermolecular interactions with the geometric structure, electronic characteristics, thermodynamic properties, detonation parameters, and stability corresponding to energetic crystals. The involved noncovalent interactions will be demonstrated to be an indispensable factor that contributes to the critical performance of the desired energetic crystals. It is hoped that this review may be helpful for developing novel and excellent energetic materials with high energy and safety.