Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics Научная публикация
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Journal of Computational Chemistry
ISSN: 0192-8651 , E-ISSN: 1096-987X |
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| Вых. Данные | Год: 2022, Том: 43, Номер: 11, Страницы: 778-784 Страниц : 7 DOI: 10.1002/jcc.26833 | ||
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Реферат:
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.
Библиографическая ссылка:
Khakimov D.V.
, Zelenov V.P.
, Pivina T.S.
Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics
Journal of Computational Chemistry. 2022. V.43. N11. P.778-784. DOI: 10.1002/jcc.26833 WOS Scopus OpenAlex
Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics
Journal of Computational Chemistry. 2022. V.43. N11. P.778-784. DOI: 10.1002/jcc.26833 WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:000764958500001 |
| Scopus: | 2-s2.0-85125589924 |
| OpenAlex: | W4220776237 |