Chrysin flavonoid adsorbed on B₁₂N₁₂ nanocage - A novel antioxidant nanomaterial

Abstract

Antioxidative activity of chrysin (CYS) on the B₁₂M₁₂ nanocage has been evaluated by density functional theory with B3PW9I-D3 and M06-2X-D3 methods. Adsorption behavior and study of topologies demonstrated that the CYS has chemisorbed to the nanocage and shows notable changes in the electronic properties of B₁₂N₁₂- The antioxidant properties of the CYS and CYS/B₁₂N₁₂ systems have been studied in the different environments by the M06-2X-D3 method. The findings demonstrated that in the vacuum phase and water, benzene, and ethanol soh'ents, the BDE (50- H), PDE, PA values of CYS/B₁₂N₁₂ are smaller than those of CYS system. The current study implied that B₁₂N₁₂ nanocage can increase the antioxidative properties of the CYS.