A density functional theory benchmark on antioxidant-related properties of polyphenols
Rodrigo A. Mendes, V. A. S. da Mata, Alex Brown, Gabriel L. C. de Souza
Abstract
In this work, we present a density functional theory benchmark on antioxidant-related properties for a series of six polyphenols that are well-known antioxidants: caffeic acid, cyanidin, ellagic acid, gallic acid, myricetin, and phloretin.
Topics & Concepts
Benchmark (surveying)PolyphenolDensity functional theoryAntioxidantChemistryComputational chemistryOrganic chemistryGeographyGeodesyFree Radicals and AntioxidantsComputational Drug Discovery MethodsPhytochemicals and Antioxidant Activities