A computational study of vinylpyranoanthocyanin-phenolic pigments (portisins)

In this work, some vinylpyranoanthocyanin-phenolic pigments were studied using both theoretical and experimental approaches. Detailed conformational analysis carried out both at classical and quantum levels strongly suggested a conformational flexibility. The vinylic group was associated with a putative formation of four conformer populations with implication in the physicochemical properties of the molecules in study. The theoretical results obtained are consistent with the appropriate NMR experiments carried out for these compounds.