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• W2891675458 endingPage "11904" @default.
• W2891675458 startingPage "11896" @default.
• W2891675458 abstract "Density functional theory calculations are carried out to explore the detail mechanisms of CO2 incorporation into propargylic amine catalyzed by Ag(I)/amine catalysts. Our calculations reveal that the whole reaction involves Lewis acid catalysis and Lewis base catalysis stages, and the outcomes of this reaction critically depend on the basicity of amine. A weaker base (i.e., DABCO) makes the Ag center more acidic, thus favoring the Lewis acid catalysis, resulting in benzoxazin-2-one. However, the following rearrangement of benzoxazin-2-one requires a stronger base (i.e., DBU) to stabilize its deprotonated form. Thus, the product selectivity could be subtly tuned by the choice of amine and the condition control, consistent with the experimental observations." @default.
• W2891675458 created "2018-09-27" @default.
• W2891675458 creator A5012348449 @default.
• W2891675458 creator A5074623262 @default.
• W2891675458 creator A5075968483 @default.
• W2891675458 date "2018-09-06" @default.
• W2891675458 modified "2023-10-15" @default.
• W2891675458 title "Mechanisms of CO₂ Incorporation into Propargylic Amine Catalyzed by Ag(I)/Amine Catalysts" @default.
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• W2891675458 doi "https://doi.org/10.1021/acs.joc.8b01767" @default.
• W2891675458 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30189725" @default.
• W2891675458 hasPublicationYear "2018" @default.
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