Ontology highlight
ABSTRACT:
SUBMITTER: Lee HJ
PROVIDER: S-EPMC10955696 | biostudies-literature | 2024 Mar
REPOSITORIES: biostudies-literature
ACS omega 20240311 11
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]<sup>δ-</sup>[DMAP(CO)OR]<sup>δ+</sup> (IV) via nucleophilic substitution of DMAP at the carbonyl group of DMAP···HSe(CO)OR is the most energetically favorable. DM ...[more]