Antioxidant Potential of Novel Designed Phenolic Derivatives: Computational Insights
Density functional theory calculations were applied for designed phenolic antioxidant derivatives. The reaction enthalpies related to various mechanisms of primary antioxidant action were deliberated in detail. How antioxidant activity of designed phenolic compounds has been perturbed by electron donor and withdrawing substituents present at ortho, meta and para positions, allylic conjugation and the dimerization effect were computed.