The new energetic compounds 1,5-diaminotetrazolium and 5-amino-1-methyltetrazolium dinitramide -: Synthesis, characterization and testing

The new energetic compounds 1,5-diamino-1H-tetrazol-4-ium dinitramide (1) and 5-amino-1-methyl-1H-tetrazol-4-ium dinitramide (2) were synthesized by the reaction of potassium dinitramide with 1,5-diamino-1H-tetrazolium perchlorate and 5-amino-1-methyl-1H-tetrazolium perchlorate, respectively. Both compounds were fully characterized by single-crystal X-ray diffraction, IR and Raman spectroscopy, multinuclear (H-1, C-13, N-14, N-15) NMR spectroscopy, differential scanning calorimetry, and mass spectrometry. In addition, their sensitivities towards impact, friction, and electrical discharge were investigated. The heats of formation were calculated (CBS-4M) in an extensive computational study. The detonation parameters of 1 and 2 were calculated by using the EXPL05 software. The calculations yielded auspicious values for potential application as highly explosive compounds. (C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008).