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Unveiling the Role of DMAP for the Se-Catalyzed Oxidative Carbonylation of Alcohols: A Mechanism Study
- Lee, Hye Jin;
- Jang, Seohyeon;
- Kim, Tae Yong;
- Han, Jeong Woo;
- Nam, Inho;
- 외 2명
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0초록
Considering the remarkable catalytic activity (160 times higher) of Se/DMAP for the oxidative carbonylation of alcohols, unveiling the role of DMAP in catalysis is highly required. We investigated DFT calculations, and the proposed intermediates were verified with in situ ATR-FTIR analysis. DFT showed that the formation of [DMAP···HSe]δ−[DMAP(CO)OR]δ+ (IV) via nucleophilic substitution of DMAP at the carbonyl group of DMAP···HSe(CO)OR is the most energetically favorable. DMAP acts as both a nucleophile and a hydrogen bond acceptor, which is responsible for its remarkable activity. © 2024 The Authors. Published by American Chemical Society.
키워드
INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; DIMETHYL CARBONATE; DIALKYL CARBONATES; VINYLENE CARBONATE; LIQUID; ION; SELENIUM; GREEN; 4-(DIMETHYLAMINO)PYRIDINE
- 제목
- Unveiling the Role of DMAP for the Se-Catalyzed Oxidative Carbonylation of Alcohols: A Mechanism Study
- 저자
- Lee, Hye Jin; Jang, Seohyeon; Kim, Tae Yong; Han, Jeong Woo; Nam, Inho; Baek, Jayeon; Kim, Yong Jin
- 발행일
- 2024-03
- 유형
- Article
- 저널명
- ACS Omega
- 권
- 9
- 호
- 11
- 페이지
- 13200 ~ 13207
- 언어
- ENG
- 출판사
- American Chemical Society
- 발행국가
- 미국
- 분량
- 8 페이지
- ISSN
- E 2470-1343
P 2470-1343