Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes Научная публикация
| Журнал |
Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285 |
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| Вых. Данные | Год: 2022, Том: 71, Номер: 1, Страницы: 38-43 Страниц : 6 DOI: 10.1007/s11172-022-3373-x | ||
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Реферат:
The structure of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide (FTDO) cocrystals with nitrobenzenes at the ratio of components 1:1 was simulated using the quantum chemical and Atom-Atom potentials methods. The optimum crystal packings and the main crystal forming interactions were described. The cocrystallization energies were calculated, and the energy preference for the formation of cocrystalline forms of FTDO with nitrobenzene, 1,4-dinitro-benzene, and trinitrobenzene is shown.
Библиографическая ссылка:
Baraboshkin N.M.
, Khakimov D.V.
, Pivina T.S.
Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes
Russian Chemical Bulletin. 2022. V.71. N1. P.38-43. DOI: 10.1007/s11172-022-3373-x WOS Scopus OpenAlex
Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes
Russian Chemical Bulletin. 2022. V.71. N1. P.38-43. DOI: 10.1007/s11172-022-3373-x WOS Scopus OpenAlex
Идентификаторы БД:
| Web of science: | WOS:000755136000004 |
| Scopus: | 2-s2.0-85124479039 |
| OpenAlex: | W4213098840 |