Electronic-Structure-Regulated Hydrogen Atom Transfer for the Construction of High-Performance Nitroimino-Functionalized Fused Heterocyclic Energetic Materials

Balancing high energy density with low sensitivity remains a key challenge in the development of advanced energetic materials. Here, we present an electronically self-regulation-driven hydrogen atom transfer strategy for the construction of fused heterocyclic energetic compounds. By integration of an alternating −NH 2 /–NO 2 /–NH 2 motif into a [1,2,4]triazolo[4,3- b ]pyridazine scaffold, an in situ hydrogen atom transfer was triggered, enabling subsequent nitration of the amino group to generate a nitroimino functionality. Based on this strategy, compound 6 exhibits excellent detonation properties ( D = 8896 m s –1 and P = 32.4 GPa) with low sensitivity and good molecular stability, demonstrating its promising application potential as an energetic material.