1-Nitramino-5-aminotetrazole – A simple accessible highly energetic building block

Abstract

The highly energetic 1-nitrimino-5-aminotetrazole moiety can be obtained by direct nitration of 1,5-diaminotetrazole. The hydroxylammonium, 3,6,7-triamino-[1,2,4]triazolo[4,3-b][1,2,4]triazolium (HTATOT) and potassium derivatives were synthesized in this study through acid-base reaction because of the expected promising properties. Especially the potassium derivative shows interesting characteristics for a use as primary explosive. All new compounds were characterized through multinuclear NMR and IR spectroscopy. The purities were checked via CHNO elemental analysis and the compounds’ sensitivities (IS, FS, ESD) were measured using the BAM 1 of 6 method. Based on the crystallographic densities (low-temperature X-ray diffraction experiments) and the calculated heats of formation (atomization method based on CBS-4M level of theory), the performance data were calculated using the EXPLO5 code. The potassium derivative thereby shows interesting properties for possible use as metal-free primary explosive (positive PETN initiation, Td ​= ​180 ​°C). The hydroxylammonium derivative shows astonishing detonation properties (vD ​= ​9697 ​m·s−1, p ​= ​38.1 ​GPa).