1,5-Diaminotetrazole-4N-oxide (SYX-9): a new high-performing energetic material with a calculated detonation velocity over 10 km s−1

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2022-01, Vol.10 (4), p.1876-1884
• Main Authors: Yocca, Sebastian R, Zeller, Matthias, Byrd, Edward F C, Piercey, Davin G
• Format: Article
• Language: English
• Subjects: Ambient temperature; Computer applications; Crystallography; Detonation; Energetic materials; Heat of formation; Magnetic resonance spectroscopy; Mathematical analysis; NMR; NMR spectroscopy; Nuclear magnetic resonance; Room temperature; Single crystals; Tetrazoles; Thermal stimuli; Velocity; X-ray crystallography
• ISSN: 2050-7488; 2050-7496
• DOI: 10.1039/d1ta09275h

5-Amino-1-benzyloxytetrazole was aminated with O-tosylhydroxylamine. The diaminobenzyloxytetrazolium intermediate was debenzylated to yield the highly energetic 1,5-diaminotetrazole-4N-oxide (SYX-9). The molecule underwent both chemical and energetic characterization, including 15N NMR spectroscopy and single-crystal X-ray crystallography, which reported a 1.820 g cm−3 ambient temperature density. Theoretical energetic performances were determined by a combined experimental–computational method using calculated heats of formation and experimental room temperature densities. SYX-9 was calculated to have an exciting detonation velocity of 10 000 m s−1, making this energetic tetrazole molecule one of the few energetic materials reaching this high performance milestone. This material was found to be very sensitive to mechanical and thermal stimuli.