The enantioseparation of chiral drugs has been of great interest in modern pharmaceutical industry since the majority of bioorganic compounds are chiral. In this work, we have investigated the ability of pristine and defected (10,5) chiral carbon nanotube (CNT) in enantioseparation of chiral R-/S-ibuprofen isomers. The interactions between two enantiomers of ibuprofen with outer surface and inner side wall of the chiral CNTs have been evaluated. We utilized the dispersion-corrected density functional theory (DFT) calculations within the framework of GGA-PBE scheme for the systems under study. The results indicated that the inner side wall of defected (10, 5) CNT exhibited the highest energy difference (∆U0) between the pairs of considered enantiomers with the energy difference of about 1.4 kcal/mol and proposed this nanotube as a promising candidate in enantioseparation processes. The effect of solvation has also been considered in the calculations and it was found that changing the dielectric of the media cannot affect the overall interactions between the drug and CNT. The electronic properties of the considered systems did not change upon the interaction between the incorporated molecules and the type of the interactions was found to be dispersion-governed physisorption.
