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KMID : 1024520100190060755
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Journal of the Environmental Sciences
2010 Volume.19 No. 6 p.755 ~ p.759
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Prediction of Radical Reaction Positions in PAHs by Semi-Empirical Calculation
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Lee Byung-Dae
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Abstract
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Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at 1.5 Å 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.
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KEYWORD
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HOMO, LUMO, PAHs, Radical reaction position
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