학술저널
HOMO 및 LUMO 계산에 의한 PAHs의 라디칼 반응위치 예측
- 한국응용과학기술학회 (구.한국유화학회)
- 한국응용과학기술학회지
- 한국유화학회지 제27권 제1호
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2010.051 - 5 (5 pages)
- 28
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 ⊿E(HOMO-LUMO) was high. From these results, it appears that determining the ⊿E(HOMO-LUMO) of a PAH is a promising method for predicting the radical reaction position.
Abstract
1. 서론
2. 연구방법
3. 결과 및 고찰
4. 결론
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