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

반경험적인 계산에 의한 다환방향족탄화수소류의 라디칼 반응위치 예측

Lee, Byung-Dae

  • Received : 2010.02.02
  • Accepted : 2010.04.12
  • Published : 2010.06.30


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.


HOMO;LUMO;PAHs;Radical reaction position


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