Thermodynamic prediction of proton and hydrogen atom abstraction in dehydroascorbic acid and its bicyclic form

Abstract Conformation analysis of dehydroascorbic acid and its bicyclic form was performed using the density functional theory. For energetically preferred conformations, ionization potentials (IP) bond dissociation enthalpies (BDE) were calculated B3LYP 6-311++G** basis set. The effects aqueous solution estimated solvation model based on (SMD) polarizable continuum (IEF-PCM). obtained results compared with available experimental data for reference L-ascorbic (vitamin C). Our calculations indicate that investigated metabolic product vitamin C can also exhibit limited radical scavenging ability due to thermodynamically tertiary —CH bonds.