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HOMO 및 LUMO 계산에 의한 PAHs의 라디칼 반응위치 예측 KCI 등재
Prediction of Radical Reaction Positions in PAHs by HOMO and LUMO Calculation
한국응용과학기술학회지
(The Korean Society of Applied Science and Technology)
Vol.27 No.1 (2010.03)
pp.1-5
pp.1-5
한국응용과학기술학회(구 한국유화학회)
(The Korean Society of Applied Science and Technology (KSAST))
초록
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 δE(HOMO-LUMO) was high. From these results, it appears that determining the δE(HOMO-LUMO) of a PAH is a promising method for predicting the radical reaction position.
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