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- W2016182693 abstract "Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at <TEX>$1.5{AA}$</TEX> 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 <TEX>${Delta}$</TEX>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 <TEX>${Delta}$</TEX>E(HOMO-LUMO) can be effectively applied to predict reaction position of recalcitrant compounds such as dioxins, PCBs, POPs, and etc." @default.
- W2016182693 created "2016-06-24" @default.
- W2016182693 creator A5056627960 @default.
- W2016182693 date "2010-06-30" @default.
- W2016182693 modified "2023-10-16" @default.
- W2016182693 title "Prediction of Radical Reaction Positions in PAHs by Semi-Empirical Calculation" @default.
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- W2016182693 doi "https://doi.org/10.5322/jes.2010.19.6.755" @default.
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