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 -NH₂/-NO₂/-NH₂ motif into a [1,2,4]triazolo[4,3-<i>b</i>]pyridazine scaffold, an <i>in situ</i> hydrogen atom transfer was triggered, enabling subsequent nitration of the amino group to generate a nitroimino functionality. Based on this strategy, compound <b>6</b> exhibits excellent detonation properties (<i>D</i> = 8896 m s^-1 and <i>P</i> = 32.4 GPa) with low sensitivity and good molecular stability, demonstrating its promising application potential as an energetic material.