DFT study of free radical scavenging activity of erodiol

Објеката

Тип
Рад у часопису
Верзија рада
објављена верзија
Језик
енглески
Креатор
Zoran Marković, Jelena Đorović, Milan Dekić, Milanka Radulović, Svetlana Marković, Marija Ilić
Извор
Chemical Papers
Издавач
Springer Science and Business Media LLC
Датум издавања
2013
Сажетак
Antioxidant activity of erodiol was examined at the M05-2X/6-311+G(d,p) level of theory in the gas and aqueous phases. The structure and energy of radicals and anions of the most stable erodiol rotamer were analyzed. To estimate antioxidant potential of erodiol, different molecular properties were examined: bond dissociation enthalpy, proton affinity together with electron transfer energy, and ionization potential followed by proton dissociation enthalpy. It was found that hydrogen atom transfer is the prevailing mechanism of erodiol behavior in gas; whereas single electron transfer followed by proton transfer and sequential proton loss electron transfer mechanisms represent the thermodynamically preferred reaction paths in water.
том
67
Број
11
почетак странице
1453
крај странице
1461
doi
10.2478/s11696-013-0402-0
issn
1336-9075
Subject
депсиде, еродиол, механизми за уклањање слободних радикала, БДЕ, ИП, ПА
depside, erodiol, free radical scavenging mechanisms, BDE, IP, PA
Шира категорија рада
M20
Ужа категорија рада
М22
Права
Отворени приступ
Лиценца
All rights reserved
Формат
.pdf
Скупови објеката
Марија Илић
Radovi istraživača
Медија
s11696-013-0402-0.pdf

Zoran Marković, Jelena Đorović, Milan Dekić, Milanka Radulović, Svetlana Marković, Marija Ilić. "DFT study of free radical scavenging activity of erodiol" in Chemical Papers, Springer Science and Business Media LLC (2013). https://doi.org/10.2478/s11696-013-0402-0

This item was submitted on 29. новембар 2023. by [anonymous user] using the form “Рад у часопису” on the site “Радови”: http://gabp-dl.rgf.rs/s/repo

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