Quantum chemical modeling of the thermochemical characteristics and acidity of polynitroazole salts Научная публикация
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Computational and Theoretical Chemistry
ISSN: 2210-2728 , E-ISSN: 2210-271X |
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| Вых. Данные | Год: 2015, Том: 1063, Страницы: 24-28 Страниц : 5 DOI: 10.1016/j.comptc.2015.03.017 | ||
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Реферат:
The thermochemical characteristics and acidity of polynitroazole ammonium salts were investigated. The Glasser–Jenkins method was modified with a view to estimate enthalpies of formation, which significantly improved the accuracy of calculations. A new modeling procedure for combustion enthalpies of polynitroazole salts with a computational error below 3% was developed. The acidity of a few polynitroazoles in water was computed and a lack of correlation between their acidity and the enthalpy of salt formation was revealed.
Библиографическая ссылка:
Khakimov D.
, Dalinger I.
, Pivina T.
Quantum chemical modeling of the thermochemical characteristics and acidity of polynitroazole salts
Computational and Theoretical Chemistry. 2015. V.1063. P.24-28. DOI: 10.1016/j.comptc.2015.03.017 Scopus OpenAlex
Quantum chemical modeling of the thermochemical characteristics and acidity of polynitroazole salts
Computational and Theoretical Chemistry. 2015. V.1063. P.24-28. DOI: 10.1016/j.comptc.2015.03.017 Scopus OpenAlex
Идентификаторы БД:
| Scopus: | 2-s2.0-84928592176 |
| OpenAlex: | W2069887721 |