HOMO 및 LUMO 계산에 의한 PAHs의 라디칼 반응위치 예측

• 발행기관: 한국응용과학기술학회 (구.한국유화학회)
• 저자명: 이병대(Byung Dae Lee)
• 간행물 정보: 『한국응용과학기술학회지』한국유화학회지 제27권 제1호, 1~5쪽, 전체 5쪽
• 주제분류: 공학 > 화학공학
• 파일형태: PDF
• 발행일자: 2010.05.30

영문 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 ⊿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.

목차

Abstract

1. 서론

2. 연구방법

3. 결과 및 고찰

4. 결론

감사의 글

참고문헌

키워드

HOMO LUMO PAHs radical reaction sites