Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics

Autor: Dmitry V. Khakimov, Victor P. Zelenov, Tatyana S. Pivina
Rok vydání: 2022
Předmět:
Zdroj: Journal of Computational Chemistry. 43:778-784
ISSN: 1096-987X
0192-8651
DOI: 10.1002/jcc.26833
Popis: Simulation of crystal structures of series 1(2)-R-1(2)H-[1,2,3]triazolo[4,5-e][1,2,3,4]tetrazine 5,7-dioxides, 1,5,7-trioxides, 4,6-dioxides and 3,4,6-trioxides was carried out using an original technique based on the method of atom-atom potentials and quantum chemistry. The effect of the position of the substituent in the triazole ring on the change in the crystal structures of these compounds and their thermochemical characteristics was studied for the first time. For some of synthesized compounds, thermochemical characteristics were investigated and differential scanning calorimetry curves were obtained. Detonation parameters were calculated, on the basis of which the prospects for the use of the considered compounds were assessed.
Databáze: OpenAIRE
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