Supramolecular Engineering for Tailored High-Energy-Density Materials: Host–Guest Strategies toward Safer Explosives and Iodine-Rich Agent Defeat Weapon

Conventional methods for developing high-energy-density materials (HEDMs) often struggle to balance performance and safety due to the covalent integration of oxidizing and fuel components. Here, we introduce an intermolecular host-guest inclusion strategy to address this limitation. By embedding high-energy oxidants into the cavities of a strategically selected energetic host crystal, we synthesized three compounds <b>3</b>, <b>4</b>, and <b>6</b>. These materials exhibit detonation performances comparable to classical HEDMs such as TNT, FOX-7, and RDX while demonstrating significantly reduced mechanical sensitivity. Notably, the iodine-rich compound <b>6</b> achieves one of the highest detonation performances known so far among all IO₄^- based agent defeat weapons (ADWs) and demonstrates exceptional thermal stability (284 °C). This supramolecular approach provides a promising route for fine-tuning the energetic and safety properties of advanced HEDMs.