Reactivity Investigation of Bis-Tetrazole Isomers Prepared through Dimroth Rearrangement

The synthesis of two isomeric compounds, 2 and 3, was achieved from 1 through a one-step Dimroth rearrangement. By exploiting the distinct reactivity of these isomeric precursors under identical reaction conditions, we successfully synthesized high-nitrogen content compounds 4–6. ELF-π analysis and DFT calculations reveal that the amino group in compounds 4 and 5 enhances electron delocalization, demonstrating how positional isomerism can guide the design of high-performance high-density energetic materials (HEDMs).