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

Abstract

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 C 6n 2 H 6n 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 ! 1) were predicted to be -30.1 ± 0.1 and -8.7 ± 0.1 kcal/mol for the external and internal border carbon atoms, respectively.