Self-Assembly of Iodine-Containing Oxidants with Nitrogen-Rich Heterocyclic Compounds for Novel Energetic Biocidal Agents

• Functional energetic materials release iodine gas that can kill microorganisms. • Self-assembly of HIO 3 /H 5 IO 6 with nitrogen-rich heterocyclic compounds gives functionalized energetic biocidal agents. • High detonation performances and high iodine contents make for good biocidal agents. • Iodine-rich energetic biocidal agents were prepared in an effective way. 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 HIO 3 and H 5 IO 6 . 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.