New insights into electronic and adsorption energies of metallofullerenes C19M

A comprehensive electronic investigation was carried out by G09W program to provide new insights into the adsorption energies of metallofullerenes C19M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn). In this regard, the DFT calculations were performed on the geometric, electronic, and thermodynamic properties of ten metallofullerenes C19M cages and twenty Favipiravir/Oseltamivir metallofullerene complexes. The results showed that there is an excellent linear relationship between the adsorption energies of Favipiravir/Oseltamivir drugs and the dipole moments, HOMOs and energy gaps of C19M cages. Moreover, the C19Sc and C19Ti cages characterize by their high dipole moments, small band gaps and closest HOMOs energies to those of LUMOs energies of Favipiravir/Oseltamivir drugs. Finally, the calculated thermodynamic parameters (ΔH and ΔG) for Favipiravir/Oseltamivir metallofullerene complexes were found to have negative energies, reflecting the stability of Oseltamivir/Favipiravir C19M complexes. Accordingly, this study provides the necessary/useful background information for the design of nanomaterials for better drug delivery. •An excellent linear relationship between the adsorption energies of Oseltamivir/Favipiravir drugs and the dipole moments, energy gaps and HOMOs of C19M cages is found.•The C19Sc and C19Ti cages are characterized by their closet HOMOs energies to those of the LUMOs energies of Oseltamivir/Favipiravir drugs.•The C19Sc and C19Ti cages possess the smallest band gaps among the Oseltamivir/Favipiravir C19M complexes.•The lowest adsorption energies and the most suitable thermodynamical metallofullerenes are found for C19Sc and C19Ti cages.•The C19M cages play the dominant effect at HOMOs and LUMOs energies for the Oseltamivir/Favipiravir C19M complexes.