A hexagonal graphene nanosheet (G, C384H48 ) with a diameter of ~39 Å and an area of 2692 Å 2 (based on its electron density) was designed from graphite crystalline structure (Fig. ). The copper corroles (CuC) are substituted on 5, 10, and 15 positions giving rise to C1-C7 compounds (Fig ). DFT calculations were performed using the ORCA4 program , considering the unrestricted open-shell formalism. The hybrid functional B3LYP was used with the 6-31G* basis sets; the LANL2DZ quasi-relativistic pseudopotential and basis set was adopted for Cu. Energies were corrected for dispersion using the DFT-D3BJ method . The global reactivity indexes [chemical potential (μ), electronic hardness (η), and electrophilicity (ω)] were calculated to evaluate the chemical stability of the proposed systems towards an external perturbation, using the Koopman´s theorem: μ= ½ (EL+EH ); η=½ (EL-EH); and, ω=μ 2 /2η , where EL and EH were calculated as the average between energies of α and β spin-orbitals.