Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/12865
Title: Natural acridones and coumarins as free radical scavengers: Mechanistic and kinetic studies
Authors: Ngo, Thi Chinh
Mai, Tam
Pham, Thao Thi
Jeremić, Svetlana
Marković, Zoran
Huynh, Lam
Dao Duy Quang
Issue Date: 2020
Abstract: © 2020 Elsevier B.V. In this work, we combined density functional theory (i.e., the M05-2X/6–311++G(d,p)//M05-2X/6–31+G(d) level) and statistical rate models to investigate free-radical scavenging activities of natural compounds found in Paramignya trimera root: four coumarins (i.e., paratrimerins E, paratrimerins F, pandanusin A, xanthyletin) and three acridones (i.e., citrusinine-I, 5-hydroxynoracronycin, paratrimerin C). Reaction mechanisms, including hydrogen atom transfer (HAT), single electron transfer (SET), proton transfer (PT) and radical adduct formation (RAF), were studied thermodynamically and kinetically in different environments: gas-phase, water and pentyl ethanoate (PEA). 5-hydroxynoracronycin is found as the most potential antioxidant with the HAT as the most dominant mechanism in the considered media.
URI: https://scidar.kg.ac.rs/handle/123456789/12865
Type: article
DOI: 10.1016/j.cplett.2020.137312
ISSN: 0009-2614
SCOPUS: 2-s2.0-85081218846
Appears in Collections:Institute for Information Technologies, Kragujevac

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