Adsorption of Vitamin C on a Fullerene Surface: DFT Studies

Abstract

Density functional theory (DFT) calculations were performed to investigate adsorptions of vitamin C (Vit) on the surface a fullerene structure (Ful) in gaseous and water–solvated systems. Two models of Vit including OVit and MVit were created based on the original structure of Vit for OVit and methylation of all hydroxyl groups for MVit. All singular and hybrid structures were optimized and the molecular properties were then evaluated for them. Binding energies and dipole moments indicated that the formation of MVit–Ful hybrid could be more favourable than OVit–Ful hybrid. Molecular orbital properties of hybrid systems demonstrated almost similarity to each other and similarity to the singular Ful model; however, they are completely different from both of singular Vit models. It could be mentioned that the Vit counterparts miss their contributions to molecular orbital distributions in the hybrid systems. Quadrupole coupling constants (CQ) have been also evaluated for oxygen atoms of Vit counterparts in both singular and hybrid models, in which they demonstrated the effects of interactions on the atomic scale properties of Vit counterparts. The evaluated results indicated the solvent effects on all molecular and atomic scales properties of Vit and Ful structures in both of singular and hybrid situations.