Naslov
Antioxidant Activity of the Carboxylate Anions of the Selected Dihydroxybenzoic Acids

Autori
Đorović, Jelena ; Jeremić, Svetlana ; Avdović, Edina ; Amić, Ana ; Dimitrić Marković, Jasmina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
4th South-East European Conference on Computational Mechanics Book of Abstracts / - Kragujevac, 2017, 24-24

ISBN
978-86-921243-0-3

Skup
4th South-East European Conference on Computational Mechanics

Mjesto i datum
Kragujevac, Srbija, 03.07.2017. - 04.07.2017

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
DFT, carboxylate anions, radical scavenging mechanisms

Sažetak
In the present study the M05-2X/6-311++G(d, p) theoretical model was used to evaluate scavenging potency of the carboxylate anions of 2, 3-, 2, 6-, and 3, 4-dihydroxybenzoic acids. Reaction enthalpies related to the antioxidant mechanisms of the investigated species were calculated in water and benzene. The single electron transfer followed by proton transfer is not favorable reaction pathway under any conditions. Hydrogen atom transfer is the preferred reaction pathway in benzene, while sequential proton loss electron transfer is the predominant reaction pathway in polar solvent, water, for all examined compounds. The approach, based on the reactions enthalpies related to the examined radical scavenging mechanisms, shows that thermodynamically favoured mechanism depends on the polarity of the reaction media and properties of free radical reactive species.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA