A C-N Coupling-Based Molecular Assembly Strategy for Synergistically Enhancing Energy and Safety in Energetic Materials.

The pursuit of energetic materials (EMs) that concurrently deliver high energy density and low sensitivity is a longstanding goal. This study presents an efficient modular assembly strategy based on C-N coupling to address this challenge. Using 5-amino-3-nitro-1,2,4-triazole (ANTA) as a key building block, its coupling with various chloroazaarenes afforded three novel tricyclic EMs (LSH-1, LSH-2, LSH-3). Impressively, all compounds showcase a superior combination of properties: high thermal stability (Td up to 350 °C), outstanding detonation performance (Dv: 8329-8897 m·s-1), and notably low mechanical sensitivity (IS > 30 J, FS > 360 N). The structure-property relationships, further rationalized by quantum chemical calculations, highlight how extended conjugation and hydrogen-bonding networks contribute to these balanced characteristics. Our findings underscore the C-N coupling strategy as a powerful and promising approach for designing advanced EMs with an optimal energy-safety profile.