PM6 and DFT study of free radical scavenging activity of morin

Article ID	Journal	Published Year	Pages	File Type
10540622	Food Chemistry	2012	7 Pages	PDF

Abstract

âº Conformational analysis of flavonoid morin is performed. âº Antioxidant action energetics related to radical scavenging mechanisms is examined. âº The 3-OH group is the most favored site for radical inactivation. âº HAT mechanism is thermodynamically preferred in gas-phase. âº The most probable free radical scavenging mechanism in water is SPLET.

Keywords

BDE Sequential proton loss electron transfer PDE PM6 SPLET DFT Bond dissociation enthalpy Proton dissociation enthalpy Hydrogen atom transfer ETE Radical scavenging Flavonoids Morin Density functional theory proton affinity Ionisation potential HAT

Related Topics

Physical Sciences and Engineering Chemistry Analytical Chemistry

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PM6 and DFT study of free radical scavenging activity of morin

Authors

Zoran MarkoviÄ, Dejan MilenkoviÄ, Jelena ÄoroviÄ, Jasmina M. DimitriÄ MarkoviÄ, ViÅ¡nja StepaniÄ, Bono LuÄiÄ, Dragan AmiÄ,