Free Radical Scavenging Potency of Dihydroxybenzoic Acids
Joint Authors
Milenković, Dejan
Đorović, Jelena
Jeremić, Svetlana
Dimitrić Marković, Jasmina M.
Avdović, Edina H.
Marković, Zoran
Source
Issue
Vol. 2017, Issue 2017 (31 Dec. 2017), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2017-02-26
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Milenković, Dejan& Đorović, Jelena& Jeremić, Svetlana& Dimitrić Marković, Jasmina M.& Avdović, Edina H.& Marković, Zoran. 2017. Free Radical Scavenging Potency of Dihydroxybenzoic Acids. Journal of Chemistry،Vol. 2017, no. 2017, pp.1-9.
https://search.emarefa.net/detail/BIM-1172090
Modern Language Association (MLA)
Milenković, Dejan…[et al.]. Free Radical Scavenging Potency of Dihydroxybenzoic Acids. Journal of Chemistry No. 2017 (2017), pp.1-9.
https://search.emarefa.net/detail/BIM-1172090
American Medical Association (AMA)
Milenković, Dejan& Đorović, Jelena& Jeremić, Svetlana& Dimitrić Marković, Jasmina M.& Avdović, Edina H.& Marković, Zoran. Free Radical Scavenging Potency of Dihydroxybenzoic Acids. Journal of Chemistry. 2017. Vol. 2017, no. 2017, pp.1-9.
https://search.emarefa.net/detail/BIM-1172090
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1172090