Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg-Decoration B12N12 Fullerenes

摘要

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 (Eads) 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 covaient 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.