BOND DISSOCIATION ENTHALPY OF PHENOLIC ANTIOXIDANTS

Homolytic bond dissociation enthalpies (BDEs) for O-H bonds in selected phenols have been theoreti cally calculated using density functional theory at the B3LYP/6-311G(d,p) and B3LYP/pp-cpTZ levels of theory. It was found that the B3LYP method is generally reliable for the prediction of absolute BDEs. This method works well for the prediction of substituent effects on BDEs. The deviations from experimental values are generally within 2-3 kcal/mol. The stability of phenoxyl radicals is largely affected by substituents and by internal hydrogen bonding. It was shown that, in particular, electron-donating substituents have large stabilizing effects on phenoxyl radicals. The application of the method for the prediction of the BDEs in polyhydroxyphenols is illustrated and discussed.

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eISSN:	2083-6007
ISSN:	1230-0322

W latach 2022-2024 kwartalnik naukowy Polish Journal of Food and Nutrition Sciences realizuje projekt nr RCN/SP/0520/2021/1 finansowany ze środków budżetu państwa – Ministerstwo Edukacji i Nauki w ramach programu „Rozwój czasopism naukowych”. Dofinansowanie wynosi 120 000 zł. W ramach projektu podejmowane są działania zmierzające do podniesienia poziomu praktyk wydawniczych i edytorskich, zwiększenia wpływu czasopism na rozwój nauki oraz utrzymania się czasopism w międzynarodowym obiegu naukowym.

In the years 2022-2024, the scientific quarterly Polish Journal of Food and Nutrition Sciences accomplishes a project no. RCN/SP/0520/2021/1 financed from the state budged – Ministry of Education and Science Republic of Poland in the framework of a program “Development of scientific journals”. The financing amounts to 120,000 PLN. The program aims at improving the level of publishing and editing practices, increasing the impact of scientific journals on science development, and extending the international range of scientific journals.