- 반경험적인 계산에 의한 다환방향족탄화수소류의 라디칼 반응위치 예측
- ㆍ 저자명
- 이병대,Lee. Byung-Dae
- ㆍ 간행물명
- 한국환경과학회지
- ㆍ 권/호정보
- 2010년|19권 6호|pp.755-759 (5 pages)
- ㆍ 발행정보
- 한국환경과학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
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.