Theoretical and computational modelling of functionalization energy for the {\rm{C}}_{{6{n}}^{2}} {\rm{H}}_{6{n}} polycyclic aromatic hydrocarbons (PAHs) homologue series |
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Authors: | Massimo Fusaro |
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Institution: | 1. Faculty of Chemistry, Warsaw University, Pasteura 1, 02-093, Warsaw, Poland
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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 $ {\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. |
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