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- W2320784210 abstract "The Pd-catalyzed dearomatization of chloromethylnaphthalene with allenyltributylstannane has been investigated at the B3LYP density functional level of theory. The calculations indicate that the monophosphine complex is catalytically more active than the bisphosphine complex for oxidative addition. The transmetalation step is a crucial step for determining the dearomatized products due to the formation of two stable bis-π-complexes. It is found that reductive elimination occurs by coupling the terminal carbons of the η1-propargyl ligand and η1-allenyl ligand with the para-carbons of the η3-methylnaphthalene ligands in η3-methylnaphthalene-η1-propargyl-Pd(PH3) and η3-methylnaphthalene-η1-allenyl-Pd(PH3) to form the corresponding allenylated and propargylated dearomatization products. For comparison, various C–C coupling pathways in reductive elimination have also been studied." @default.
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- W2320784210 date "2012-12-31" @default.
- W2320784210 modified "2023-09-23" @default.
- W2320784210 title "Theoretical Study on the Mechanism of Palladium-Catalyzed Dearomatization Reaction of Chloromethylnaphthalene" @default.
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- W2320784210 doi "https://doi.org/10.1021/om300797n" @default.
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