Adsorption and antiradical activity of apigenin on the surface of B12N12 nanocluster has been investigated by using density functional theory (DFT) within B3PW91‐D and M06‐2X−D methods. Adsorption values and analysis of topologies showed that the molecule has chemisorbed to the nanocluster surface and induces significant changes in electronic properties of the fullerene. Antioxidative activities of the APG and APG/B12N12 complex have been investigated using the M06‐2X−D level of theory based on the hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET‐PT) and sequential proton loss electron transfer (SPLET). For this purpose, the bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) values were calculated in gas, benzene, ethanol, and water phases to better understand the antioxidative properties of the investigated compounds. The results showed that in the gas and the solvent phases, the BDE and IP values of APG are slightly smaller than those of APG/B12N12 complex. Also, in gas and the phases, the PA values of APG/B12N12 complex are much smaller than those of APG especially in the gas and benzene phases. This work confirms the adsorption of APG on B12N12 nanocluster would enhance the antiradical activity of the APG.

Antioxidative 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.