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Gas and liquid phase acidity of natural antioxidants.

The gas phase and in solution absolute and relative acidities of nine natural systems contained in red and white wines were determined through theoretical B3LYP/6-311++G** calculations. The aim was to correlate these thermodynamic quantities to the ability that some of these compounds show in chelating metals ions to carry out an antioxidant action following a mechanism recently reported in the literature. Results indicated that both absolute and relative values are affected by molecular features such as electronic delocalization and conjugation and intramolecular hydrogen bonds. Polyphenols characterized by the ortho-dihydroxy functionality were found to be good candidates to act as metal cation chelating ligands. Some differences in absolute acidities values were encountered in going from vacuum to water solution.