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Quantum-chemical calculations of physicochemical properties of high enthalpy 1,2,3,4- and 1,2,4,5-tetrazines annelated with polynitroderivatives of pyrrole and pyrazole. Comparison of different calculation methodsстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 25 мая 2022 г.
- Авторы: Volokhov V.M., Amosova E.S., Volokhov A.V., Zyubina T.S., Lempert D.B., Parakhin V.V.
- Журнал: Computational and theoretical chemistry
- Том: 1209
- Год издания: 2022
- Издательство: Elsevier
- Местоположение издательства: United States
- Первая страница: 113608
- DOI: 10.1016/j.comptc.2022.113608
- Аннотация: The paper presents the results of quantum-chemical calculations of physicochemical properties (structures, IR spectra, enthalpies of formation) of some 5/6/5 tricyclic systems: 1,2,3,4- and 1,2,4,5-tetrazines annelated with trinitropyrroles and dinitropyrazoles (general formula C6N10O8 and C8N10O12). Calculation methods of various levels (G4, G4MP2, ωB97XD/aug-cc-pVTZ, CBS-QB3, CBS-4 M, B3LYP/6–311 + G(2d,p), M062X/6–311 + G(2d,p)) have been used and comparatively assessed, as well as different methods for calculating the enthalpy of formation. The calculation results obtained at the ωB97XD/aug-cc-pVTZ level differ by 0.3–7% (3–54 kJ/mol) from those obtained at the G4MP2 level, but the former method takes 4–8 times less time to calculate than the latter one.
- Добавил в систему: Алдошин Сергей Михайлович