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Reactivity of 5‐aminouracil derivatives towards peroxyl radicalsстатья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 16 октября 2024 г.
- Авторы: Grabovskii Stanislav A., Andriyashina Nadezhda M., Grabovskaya Yulia S., Antipin Arkadii V., Kabal'nova Natalia N.
- Журнал: Journal of Physical Organic Chemistry
- Том: 33
- Номер: 8
- Год издания: 2020
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Номер статьи: e4065
- DOI: 10.1002/poc.4065
- Аннотация: The reactivity of 5-aminouracil derivatives in the model reaction of autoxidation of styrene initiated by 2,2′-azobis(2-methylpropionitrile) was studied. Alkyl substituents at the 6-position of the uracil ring have a significant effect on the kinetic parameters of inhibition. The N-H bond dissociation energy calculated at the M06-2X/MG3S and G4 levels of the theory does not agree with the experimental values of the rate constants. The transition state was calculated at the M05/MG3S level of theory for 1,3-dimethyl-5-aminouracil, 1,3,6-trimethyl-5-aminouracil, 1,3-dimethyl-6-ethyl-5-aminouracil, 1,3-dimethyl-6-isopropyl-5-aminouracil and 3-butyl-6-methyl-5-aminouracil. The enthalpy of the transition state is in agreement with the experimental data and it can be used to evaluate the reactivity of the 5-aminouracil derivatives with peroxyl radicals.
- Добавил в систему: Грабовский Станислав Анатольевич