Comparative density functional study of antioxidative activity of the   hydroxybenzoic acids and their anions

Zoran MARKOVIC; Jelena DJOROVIC; Jasmina M. Dimitric MARKOVIC; Radomir BIOCANIN; Dragan AMIC

Makale detayları

Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions

Yazarlar:

Zoran MARKOVIC | Jelena DJOROVIC | Jasmina M. Dimitric MARKOVIC | Radomir BIOCANIN | Dragan AMIC

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2016 Vol.40 Issue 3, pp.499-509

Belge Tipi:

Makale

Yayın Tarihi:

5/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000726629

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

Hydroxybenzoic acids (HBAs) and their anions play an   important role in the food and pharmaceutical industries because of their   antioxidant activity. In this study, we examined the mechanisms of the free   radical scavenging action of HBAs and their anions using density functional   theory (DFT) methods. Reaction enthalpies related to the mechanisms of free   radical scavenging by the investigated species were calculated by DFT   methods in water, DMSO, pentylethanoate, and benzene. Hydrogen atom transfer   (HAT) is a preferred reaction pathway in benzene, while sequential proton   loss electron transfer (SPLET) is a predominant reaction pathway in polar   solvents, water, and DMSO for all species. For anions of HBAs, HAT and SPLET   mechanisms in pentylethanoate are competitive, while SPLET is the most   probable pathway in the case of HBAs.

Makale detayları

Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions

Yazarlar: Zoran MARKOVIC | Jelena DJOROVIC | Jasmina M. Dimitric MARKOVIC | Radomir BIOCANIN | Dragan AMIC

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2016 Vol.40 Issue 3, pp.499-509

Belge Tipi: Makale

Yayın Tarihi: 5/2016

Belge Dili: Türkçe

Document ID (Org No.): 2000726629

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Zoran MARKOVIC | Jelena DJOROVIC | Jasmina M. Dimitric MARKOVIC | Radomir BIOCANIN | Dragan AMIC

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2016 Vol.40 Issue 3, pp.499-509

Belge Tipi:

Makale

Yayın Tarihi:

5/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000726629

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527