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
- 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
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