A theoretical study of the structure-radical scavenging activity of hydroxychalcones

► Structure and radical scavenging activity of hydroxychalcones were studied at DFT. ► O-H BDE and IP were computed both in the gas phase and in solutions. ► HOMO orbital distribution and spin density have also been presented. ► B-ring is the active center and the HAT appears as a major mechanism. ► The calculated results are consistent with that obtained in experimental values.