Energetic crystal engineering via intermolecular interactions: from fundamental understanding to advanced application

Abstract

Energetic materials derive their properties not only from intramolecular bond structure but also from the entire, orchestrated system of non-covalent interactions that govern crystal cohesion. The growing diversity of energetic crystals has established a framework of definitive noncovalent interactions, primarily including hydrogen bonding, halogen bonding, π–π stacking, and van der Waals interactions. Accordingly, this review delineated the influence of these key interactions on the polymorphic transition and structural stability, detonation performance, sensitivity and thermal stability of the materials. A framework was presented for the rational design of these interactions during the formation of co-crystals, hydrogen-bonded organic framworks, metal–organic framework coatings and perovskite energetic materials, highlighting strategic paradigms for property tuning. Furthermore, this review also concluded the pressing challenges in current energetic crystal design and outlines a roadmap for future research.