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- W2463869785 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." @default.
- W2463869785 created "2016-07-22" @default.
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- W2463869785 date "2011-08-27" @default.
- W2463869785 modified "2023-09-27" @default.
- W2463869785 title "Theoretical and computational modelling of functionalization energy for the $$ {rm{C}}_{{6{n}}^{2}} {rm{H}}_{6{n}} $$ polycyclic aromatic hydrocarbons (PAHs) homologue series" @default.
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- W2463869785 doi "https://doi.org/10.1007/s11224-011-9857-1" @default.
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