Endowing Energetic Coordination Compounds with Laser-Specific Sensitivity via Nitro-Functionalization

Achieving high laser sensitivity while maintaining excellent mechanical safety is a pivotal yet challenging goal for the development of advanced laser-ignitable energetic materials. In this work, nitro-functionalization was employed to simultaneously reduce the mechanical sensitivity and enhance the laser sensitivity of energetic coordination compounds (ECCs). Five novel nitro-substituted ECCs were synthesized and characterized. Structural analysis reveals that nitro-functionalization significantly enhances crystal density and thermal stability. The mechanism of nitro functionalization was elucidated through noncovalent interaction (NCI), Hirshfeld surface analysis, electrostatic potential surface, and frontier molecular orbital analysis. Experimental and theoretical investigations attribute this “laser-specific sensitivity” to the nitro group’s dual role: it modulates the electronic structure to favor laser initiation while strengthening intermolecular interaction networks to buffer mechanical stimuli. This work provides a new paradigm for designing safe, high-performance laser-sensitive explosives.