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Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities

Nicolás A. Szewczuk, Pablo R. Duchowicz, Alicia B. Pomilio, Rosana M. Lobayan

2022Journal of Molecular Modeling28 citationsDOI

Topics & Concepts

AnthocyanidinAnthocyanidinsHOMO/LUMOPelargonidinChemistryDelphinidinCyanidinComputational chemistryMolecular orbitalPetunidinStereochemistryAnthocyaninOrganic chemistryMoleculeAntioxidantFlavonoidFood scienceFree Radicals and AntioxidantsBioactive Compounds and Antitumor AgentsComputational Drug Discovery Methods
Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities | Litcius