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To explain the structure–antioxidant activity relationships of trans-resveratrol, its anions and phenoxy radical in the gas phase, water and ethanol media, the quantum-chemical calculations based on CPCM solvation model have been performed for the first time. For fully optimised geometries, the antioxidative parameters have been calculated at the B3LYP/6-311G(d,p) and B3LYP/6-311+G(d,p) levels of...
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