Exploring the Scavenging Potential of Four OH Flavone at Four Levels–A Comparative DFT Investigation

Abstract

In this current work, the potential antioxidant potency of the chosen Scutellarein is examined via quantum computations. The three prime mechanisms HAT, SETPT, and SPLET, followed by their extended version (tetra H-atom transfer (teHAT), tetra sequential electron transfer-proton transfer (teSETPT), and tetra sequential proton loss electron transfer (teSPLET)) extend their hands in explaining the active scavenging potential of Sc. The outcomes of the thermodynamical mechanisms show the H atom mechanisms is more prominent in showing the easy charge transfer pathway than that of the other two mechanisms in all three phases. The evaluation of the reaction enthalpy of Sc in different environments indicates that the solvent phase has an important effect in multiple sequential charge transfer mechanisms. All four H⁺/e^– trapping mechanisms fallouts are more notable in water than in PE and gas phases. The surface studies show the most promising sites for the electron withdrawing process.