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Theoretical Study of the Resveratrol Adsorption on B 12 N 12 and Mg‐Decoration B 12 N 12 Fullerenes
Author(s) -
Sheikhi Masoome,
Azarakhshi Fatemeh,
Tafreshi Elnaz Sarabadani,
Kaviani Sadegh,
Shahab Siyamak,
Ahmadianarog Mahin
Publication year - 2021
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.12277
Subject(s) - fullerene , adsorption , density functional theory , chemistry , atom (system on chip) , covalent bond , excited state , intermolecular force , computational chemistry , crystallography , organic chemistry , molecule , atomic physics , physics , computer science , embedded system
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.