Density functional theory study of molecular structure, chemical reactivity and radical scavenging potency of (+)-curcutetraol

In the present work, I have studied the IR and NMR spectra, MEP plots, charge population analysis, Fukui indices and the antioxidant mechanisms of (+)-curcutetraol. All the calculations have been done by B3LYP/6-31G(d) level of theory in the gas phase at 298.15 K temperature and 1 atmosphere pressure. A comparison between the theoretical and experimental nuclear magnetic resonance (NMR) data indicates that the calculated results are consistent with the experimental values. an‎d also, the similarity of the experimental and theoretical values of the bond lengths for compound shows the successful geometry optimization of the molecule at the used level of computations. The scavenging of hydroxyl, perhydroxyl, methylperoxy, superoxide, fluorine and nitroso radicals is carried out by sequential proton loss electron transfer (SPLET) mechanism, but the hydrogen atom transfer (HAT) mechanism is preferred to the scavenging of chlorine and bromine radicals.