Theoretical Study of the Resveratrol Adsorption on B 12N12 and Mg-Decoration B 12N12 Fullerenes

Abstract

The adsorption of Resveratrol (RSV) drug on surfaces of the pure B₁₂N₁₂ and Mg-decoration B₁₂N₁₂ fullerenes at physiological PH was studied using density functional theory and time-dependent density functional theory methods at the B3PW91/6-31+G* level at T = 298.15 K and 1 atm in the solvent (water) with a dielectric constant of 78.4. The adsorption energy (E_ads) of RSV on two fullerenes have investigated through hydroxyl (-OH) groups. The adsorption effect of the RSV on the bond lengths, electronic properties, UV spectra, and excited states of B₁₂N₁₂ and Mg-B₁₂N₁₂ is detected. Natural bond orbital analysis shows a charge transfer between the RSV and two fullerenes. The electron location function (ELF) and localized orbital locator (LOL) values show that interaction between reactive atoms of RSV (O atoms) and B atom of B₁₂N₁₂ are an electrostatic and partially covalent character. The study interaction of RSV with the B₁₂N₁₂ and Mg-decoration B₁₂N₁₂ can be used in the field of drug delivery and adsorption on metal surfaces.