Electronic Structure Rearrangement via Nitroamine–Nitroimine Tautomerism: Obtaining Thermally Stable and Low-Sensitivity Nitrogen-Rich Nitroamine Energetic Materials

This work established a synthetic strategy combining nitroamine-nitroimine tautomerism and intramolecular hydrogen bonding, yielding compound 3 with a zwitterionic structure. Compound 3 (D = 8722 m s⁻¹; P = 29.9 GPa) exhibited detonation that paralleled that of RDX but superior stability (Td = 251 °C; IS > 40 J; FS > 360 N), attributed to electronic structure rearrangement. These findings demonstrate the feasibility of designing novel high-energy, low-sensitivity energetic compounds via tautomerism-driven electronic modulation.