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Prediction of Radical Reaction Positions in PAHs by Semi-Empirical Calculation
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 Title & Authors
Prediction of Radical Reaction Positions in PAHs by Semi-Empirical Calculation
Lee, Byung-Dae;
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Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at distance by CAChe MOPAC 2000 program. These results were compared to those reported experimental results. Reaction positions of all four PAHs corresponded with predicted positions in which E(HOMO-LUMO) was approximately 4.7. Finally oxygen of OH radical combined with PAH and quinone form of products were produced. These results indicate that the proposed determining the E(HOMO-LUMO) can be effectively applied to predict reaction position of recalcitrant compounds such as dioxins, PCBs, POPs, and etc.
HOMO;LUMO;PAHs;Radical reaction position;
 Cited by
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