Theoretical and computational modelling of functionalization energy for the {\rm{C}}_{{6{n}}^{2}} {\rm{H}}_{6{n}} polycyclic aromatic hydrocarbons (PAHs) homologue series

Based on the free electron metallic disc model, the derivation of a simple expression for evaluation of the Fukui function for the molecular models of polycyclic aromatic hydrocarbons (PAHs) of the general formula \( {\rm{C}}_{{6{n}}^{2}} {\rm{H}}_{6{n}} \) was described. We also investigated the functionalization energy with OH radicals for the molecular models of PAHs (n = 1–6). Our metallic disc model-based functionalization reaction energy was in agreement with the DFT:B3LYP/6-31G(d) calculated values. Asymptotic values of the functionalization energies (\( {{n}} \to \infty \)) were predicted to be −30.1 ± 0.1 and −8.7 ± 0.1 kcal/mol for the external and internal border carbon atoms, respectively.