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http://dx.doi.org/10.12925/jkocs.2010.27.1.1

Prediction of Radical Reaction Positions in PAHs by HOMO and LUMO Calculation  

Lee, Byung-Dae (Department of Health, Uiduk University)
Publication Information
Journal of the Korean Applied Science and Technology / v.27, no.1, 2010 , pp. 1-5 More about this Journal
Abstract
HOMO(the highest occupied molecular orbital) and LUMO(the lowest unoccupied molecular orbital) of four recalcitrant polycyclic aromatic hydrocarbons (PAHs) were calculated by MOPAC program(CaChe Co). The previous papers which reported experimental results about radical reaction of PAHs were reviewed. The reported radical reaction positions of four PAHs corresponded with predicted positions in which ${\Delta}E$(HOMO-LUMO) was high. From these results, it appears that determining the ${\Delta}E$(HOMO-LUMO) of a PAH is a promising method for predicting the radical reaction position.
Keywords
HOMO; LUMO; PAHs; radical reaction sites;
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Times Cited By KSCI : 1  (Citation Analysis)
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