Theoretical Study of the Resveratrol Adsorption on <scp>B<sub>12</sub>N<sub>12</sub></scp> and Mg‐Decoration <scp>B<sub>12</sub>N<sub>12</sub></scp> Fullerenes
Masoome Sheikhi, Fatemeh Azarakhshi, Elnaz Sarabadani Tafreshi, Sadegh Kaviani, Siyamak Shаhаb, Mahin Ahmadianarog
Abstract
The adsorption of Resveratrol (RSV) drug on surfaces of the pure B 12 N 12 and Mg‐decoration B 12 N 12 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 B 12 N 12 and Mg‐B 12 N 12 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 B 12 N 12 are an electrostatic and partially covalent character. The study interaction of RSV with the B 12 N 12 and Mg‐decoration B 12 N 12 can be used in the field of drug delivery and adsorption on metal surfaces.