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Unveiling the Role of DMAP for the Se-Catalyzed Oxidative Carbonylation of Alcohols: A Mechanism Study

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Authors

Lee, Hye Jin; Jang, Seohyeon; Kim, Tae Yong; Han, Jeong Woo; Nam, Inho; Baek, Jayeon; Kim, Yong Jin

Issue Date
2024-03
Publisher
ACS Publications
Citation
ACS Omega, Vol.9 No.11, pp.13200-13207
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 [DMAPHSe](delta-)[DMAP(CO)OR](delta+) (IV) via nucleophilic substitution of DMAP at the carbonyl group of DMAPHSe(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.
URI
https://hdl.handle.net/10371/201582
DOI
https://doi.org/10.1021/acsomega.3c09813
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  • College of Engineering
  • Department of Mechanical Engineering
Research Area Radiative cooling, Thermal conduction in materials, Ultrafast optical spectroscopy and ultrafast electron microscopy, 복사 냉각, 열 전도 물성 분석 및 방열 소재 개발, 초고속 레이저 분광학 및 전자현미경

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