Structural and electronic characterization of antioxidants from marine organisms

Density functional theory was employed to investigate the molecular properties of new systems that serve as antioxidants in the marine environment. The B3LYP/6-311++G** protocol was used for all computations. Investigation, performed in gas phase and in solvent, was devoted mainly to the determination of the O-H bond dissociation enthalpies and the ionization potentials of examined compounds, since these quantities represent the most important parameters on which the biological activity can be rationalized. The results, interpreted in terms of conjugation and delocalization effects acting on molecules and all their possible radicals, showed that between the studied systems the hydroquinone derivatives have the greatest potentiality as antioxidants.