o:29673 Free radical scavenging potency of dihydroxybenzoic acids en Abstract: In order to evaluate the free radical scavenging potency of dihydroxybenzoic acids (DHBAs) the Density Functional Theory (DFT) was used. The M05-2X/6-311++G(d,p) and B3LYP-D2/6-311++G(d,p) theoretical models were applied. Three possible antioxidant mechanisms were examined: hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET) mechanisms. All of these mechanisms have been studied in nonpolar (benzene and pentylethanoate) and polar solvents (water) using an implicit solvation model (SMD).The following thermodynamic quantities related to these mechanisms were calculated: bond dissociation enthalpy (BDE), ionization potential (IP), and proton affinity (PA). The obtained results indicated the HAT mechanism as the most favourable reaction pathway for antioxidative action of DHBAs in benzene. On the other hand, SPLET is indicated as predominant reaction mechanism in polar solvent. The SET-PT mechanism was not favourable reaction path for antioxidative action in any of the solvents under investigation. 1552099 10.1155/2017/5936239 1552101 2090-9063 2023-05-20T07:56:42.379Z 44 no 46 Dejan Milenković Jelena Đorović person Svetlana Jeremić Državni univerziet u Novom Pazaru person 0000-0001-5571-6880 Jasmina M. Dimitrić Marković person Edina H. Avdović person Zoran Marković Državni univerzitet u Novom Pazaru person 0000-0001-5964-049X application/pdf 2007785 https://phaidrabg.bg.ac.rs/o:29673 no yes 1 70 92000001 20A01 Journal of Chemistry 2017 1 9 2017