Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study.

In this study, we evaluated the effect of the Celecoxib (CXB) adsorption on the electronic and optical properties of B12N12 fullerene by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the M06-2X functional and the 6-311+G** basis set. The calculated adsorption energies of CXB with the B12N12 fullerene was evaluated at T = 298.15 K in the vacuum and solvent (water) environments with the M06-2X functional. UV absorption and IR spectra were calculated and studied in order to identify the most important changes happening as a consequence of interactions between CXB and B12N12 fullerene. The results revealed that the adsorption of the CXB molecule from its NH2 head on the B12N12 is more favorable than those of the SO2 and NH groups in the gas and solvent environments. It is anticipated that the applied B12N12 fullerene could be suitable as a biomedical carrier for the delivery of CXB drug.