Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics. Issue 11 (5th March 2022)

• Record Type: Journal Article
• Authors: Khakimov, Dmitry V.; Zelenov, Victor P.; Pivina, Tatyana S.
• Is Part Of: Journal of computational chemistry. Volume 43:Issue 11(2022)
• Page Start: 778
• Page End: 784
• Publication Date: 2022-03-05
• Subjects: 1, 2, 3, 4‐tetrazine 1, 3‐dioxides -- atom‐atom potentials method -- crystal structure prediction -- DFT — density functional theory -- explosive parameters -- high‐energy‐density materials -- molecular structure -- thermochemistry; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.26833
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract: 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. Abstract : The influence of the position of the substituent in 1, 2, 3‐triazoles, annulated with the 1, 2, 3, 4‐tetrazine 1, 3‐dioxide cycle, on the crystal packing, thermochemical and explosive properties was studied by computational methods. Comparison of calculations with experimental data of some synthesized compounds showed a good predictive efficiency of the methods used. This methodology can be effectively used for any solid organic compounds. The results obtained make it possible to assess the prospects for using the considered compounds.