Self-assembly of iodine-containing oxidants with nitrogen-rich heterocyclic compounds for novel energetic biocidal agents

Iodine-rich energetic compounds are a special class of functional biocidal materials. Balancing the inherent competing needs for both high-iodine contents and high-energies in these materials remains a challenge. In this work, four novel iodine-rich energetic compounds were designed and synthesized through the crystal engineering-driven self-assembly of nitrogen-rich heterocyclic compounds and iodine-containing oxidants such as HIO3 and H5IO6. The structures and performance of these iodine-rich energetic compounds were investigated. Among them, compound 3 possessed a relatively high iodine content (46.32%) while maintaining an excellent detonation performance (detonation velocity: 7445 m s−1, and detonation pressure: 41.2 GPa, respectively). This work demonstrates the effectiveness of crystal engineering-driven self-assembly for the development of potential iodine-rich energetic biocidal agents.