The New Energetic Compounds 1,5‐Diaminotetrazolium and 5‐Amino‐1‐methyltetrazolium Dinitramide – Synthesis, Characterization and Testing

The new energetic compounds 1,5‐diamino‐1 H ‐tetrazol‐4‐ium dinitramide ( 1 ) and 5‐amino‐1‐methyl‐1 H ‐tetrazol‐4‐ium dinitramide ( 2 ) were synthesized by the reaction of potassium dinitramide with 1,5‐diamino‐1 H ‐tetrazolium perchlorate and 5‐amino‐1‐methyl‐1 H ‐tetrazolium perchlorate, respectively. Both compounds were fully characterized by single‐crystal X‐ray diffraction, IR and Raman spectroscopy, multinuclear ( 1 H, 13 C, 14 N, 15 N) 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 EXPLO5 software. The calculations yielded auspicious values for potential application as highly explosive compounds. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)