Adsorption of Celecoxib on BN 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 BN 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 BN 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 BN fullerene. The results revealed that the adsorption of the CXB molecule from its NH head on the BN is more favorable than those of the SO and NH groups in the gas and solvent environments. It is anticipated that the applied BN fullerene could be suitable as a biomedical carrier for the delivery of CXB drug.