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http://dx.doi.org/10.5322/JES.2010.19.6.755

Prediction of Radical Reaction Positions in PAHs by Semi-Empirical Calculation  

Lee, Byung-Dae (Department of Health, Uiduk University)
Publication Information
Journal of Environmental Science International / v.19, no.6, 2010 , pp. 755-759 More about this Journal
Abstract
Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at $1.5{\AA}$ 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 ${\Delta}$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 ${\Delta}$E(HOMO-LUMO) can be effectively applied to predict reaction position of recalcitrant compounds such as dioxins, PCBs, POPs, and etc.
Keywords
HOMO; LUMO; PAHs; Radical reaction position;
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