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 react...

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Bibliographic Details
Published inCrystal growth & design Vol. 21; no. 11; pp. 6567 - 6575
Main Authors Samsonov, Maksim A, Ryšavý, Jan, Růžička, Aleš, Matyáš, Robert
Format Journal Article
LanguageEnglish
Published American Chemical Society 03.11.2021
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Summary: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.
ISSN:1528-7483
1528-7505
DOI:10.1021/acs.cgd.1c01044