Investigation of Intramolecular Interactions in the Crystals of Tetrazene Explosive and Its Salts

This
work presents the reinvestigation of 5-[(1E)-3-amidiniotetraz-1-en-1-yl]­tetrazolide
hydrate (tetrazene) explosive.
Quantum-chemical calculations have been performed to estimate the
relative energies of the structural isomers of tetrazene. Five salts
of tetrazene have been prepared by its reactions with mineral acids.
A high-resolution X-ray diffraction study in 1-amino-1-[(1H-tetrazol-5-yl)­azo]­guanidinium bromide crystals and electron-density
topology analysis have been carried out. Both experimental and theoretical
comparisons of all compounds, based on the number and strength of
intermolecular contacts, show a strong influence of the solvate and
the nature of the anion present in the supramolecular architecture
of the compounds. The impact and friction sensitivity for tetrazene
and its salts have been determined as well.