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A DFT and PM6 study of free radical scavenging activity of ellagic acid

✍ Scribed by Marković, Zoran; Milenković, Dejan; Đorović, Jelena; Dimitrić Marković, Jasmina M.; Lučić, Bono; Amić, Dragan

Book ID
120375691
Publisher
Springer Vienna
Year
2013
Tongue
English
Weight
499 KB
Volume
144
Category
Article
ISSN
0026-9247

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DFT study of free radical scavenging act
DFT study of free radical scavenging activity of erodiol
✍ Marković, Zoran; Đorović, Jelena; Dekić, Milan; Radulović, Milanka; Markovi 📂 Article 📅 2013 🏛 Versita 🌐 English ⚖ 405 KB

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 e