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논문 목록
Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies
저자
Hammoudan, Imad; Aboulmouhajir, Aziz; Dakir, Mohamed; Temsamani, Driss Riffi; Bakhouch, Mohamed; Bazi, Doaa El; Chtita, Samir
학술지명
Structural Chemistry: Computational and Experimental Studies of Chemical and Biological Systems
출판/발행연도
2023
주제
요약
본 연구는 DFT 계산을 통해 퀸플라보노이드와 디엔 간의 디엘스-알더 반응 메커니즘을 규명하였다. 계산 결과, 비동기 전이 상태를 거치는 협동적 메커니즘이 확인되었으며, 용매 효과는 활성화 에너지를 낮추는 것으로 나타났다. 또한, QTAIM, ELF, LOL 등의 분석을 통해 전이 상태의 안정성을 확인하였다.
학술지 영향력
[Structural Chemistry: Computational and Experimental Studies of Chemical and Biological Systems]
- CiteScore
- 4.3
- ES
- 0.00200
- JCI
- 0.55
- JCR
- 2.2
- SJR
- 0.341
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