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.