BY-NC-NDMilanovic, ŽikoKesic, AnaAvdović, EdinaĐorović Jovanović, JelenaMilenkovic, Dejan2021-05-172021-05-1720219788687611801https://scidar.kg.ac.rs/handle/123456789/13213The mechanisms of antiradical activity of 4,7-dihydroxycoumarin against peroxy (HOO•) radical were investigated. For this purpose were used sophisticated computational methods. Investigation was performed in the water, at different pH values (0-14). Acid-base species, which are represented in diverse molar fraction (f) at different pH values, contribute to a comprehensive examination of antiradical capacity. An overall rate constant (koverall) of the favorable reaction pathways (HAT and RAF) of 2.07×102 M-1s-1 at physiological pH indicates a moderate ability to neutralization HOO• radicals. A value of 1.05×103 M-1 s-1 occurring at pH > 10 indicates a msropenAccesshttps://creativecommons.org/licenses/by-nc-nd/4.0/antioxidants4,7-dihydroxycoumarinDFTantioksidansiconferenceObject10.46793/SBT26.481M