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반경험적인 계산에 의한 다환방향족탄화수소류의 라디칼 반응위치 예측 KCI 등재

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

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한국환경과학회지 (Journal of Environmental Science International)
한국환경과학회 (The Korean Environmental Sciences Society)
초록

Each four polycyclic aromatic hydrocarbons (PAHs) was reacted with OH radical at 1.5 Å 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 ⊿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 ⊿E(HOMO-LUMO) can be effectively applied to predict reaction position of recalcitrant compounds such as dioxins, PCBs, POPs, and etc.

목차
Abstract
 1. 서 론
 2. 자료 및 방법
 3. 결과 및 고찰
 4. 결 론
 참 고 문 헌
저자
  • 이병대(위덕대학교 보건학과) | Byung-Dae Lee (Department of Health, Uiduk University) Corresponding Author