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Reactivity Investigation of Bis-Tetrazole Isomers Prepared through Dimroth Rearrangement
Xiangyan Miao1, Jiyuan Yu1, Shuaijie Jiang2
1School of Materials Science & Engineering, Beijing Institute of Technology, Beijing 100081, China.
Abstract:
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).
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