Hydration of species derived from ascorbic acid in aqueous solution. An experimental and theoretical study by using DFT calculations

► The theoretical structures of the H2A, HA−, A2 −, A and A2 derivatives from ascorbic acid were studied in aqueous solution. ► The Onsager and PCM models studied here put the solvent effects into relevance. ► Good agreement between theoretical and available experimental results of harmonic vibration frequencies is found. ► Significant solvent effects on the parameters geometrical and vibrational frequencies are found for the studied species. ► The dipole moments, molar volume, solvation energies and force constants of the studied species are shown and discussed.