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Unveiling the Role of DMAP for the Se-Catalyzed Oxidative Carbonylation of Alcohols: A Mechanism Studyopen access
- Authors
- Lee, Hye Jin; Jang, Seohyeon; Kim, Tae Yong; Han, Jeong Woo; Nam, Inho; Baek, Jayeon; Kim, Yong Jin
- Issue Date
- Mar-2024
- Publisher
- American Chemical Society
- Citation
- ACS Omega, v.9, no.11, pp 13200 - 13207
- Pages
- 8
- Journal Title
- ACS Omega
- Volume
- 9
- Number
- 11
- Start Page
- 13200
- End Page
- 13207
- ISSN
- 2470-1343
2470-1343
- Abstract
- 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.
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