Evaluation of structural properties and antioxidant capacity of Proxison: A DFT investigation

Proxison is a new synthetic flavonoid-based molecule with promising capability in protection of neural cells against oxidative stress. All structural analysis such as point group, energy, polarity, HOMO and LUMO energies, HOMO-LUMO energies gap (E-g), ionization potential (I), electron affinity (A), chemical potential (mu), global hardness (eta), global electrophilicity (omega), density of states (DOS) plot, molecular electrostatic potential (MEP) profile, natural bond orbital (NBO), IR, H-1 NMR, C-13 NMR, UV-Vis spectra as well as antioxidant capacity of Proxison molecule have been calculated using B3LYP/6-311++G (d,p) level of theory and evluated with details. The antioxidant property of Proxison can be explained by hydrogen atom transfer and transition metals chelating mechanisms.