On the Origin of Regioselectivity in Palladium?Catalyzed Oxidation of Glucosides
نویسندگان
چکیده
The palladium-catalyzed oxidation of glucopyranosides has been investigated using relativistic density functional theory (DFT) at ZORA-BLYP-D3(BJ)/TZ2P. complete Gibbs free energy profiles for the secondary hydroxy groups C2, C3, and C4 were computed methyl beta-glucoside carba-beta-glucoside. Both computations experiments on carba-glucosides demonstrate crucial role ring oxygen in C3 regioselectivity observed during glucosides. Analysis model systems oxidized shows that product is intrinsically favored presence oxygen. Subsequent decomposition analysis (EDA) Hirschfeld charge reveal oxygen: it positively polarizes C1/C5 by inductive effects disfavors any subsequent buildup positive neighboring carbon atoms, rendering most site beta-hydride elimination.
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ژورنال
عنوان ژورنال: European Journal of Organic Chemistry
سال: 2021
ISSN: ['1434-193X', '1099-0690']
DOI: https://doi.org/10.1002/ejoc.202001453