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.