Abstract
AbstractAntioxidative activity of chrysin (CYS) on the B12N12 nanocage has been evaluated by density functional theory with B3PW91‐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 solvents, the BDE (5O‐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.
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