Computational insights into the synergistic interplay of ligand and fluorine effects in palladium-catalyzed regiodivergent decarboxylative allylic alkylation
Shiyu Wang, Hongli Wu, Xiangyang Tang, Genping Huang
Abstract
DFT calculations were performed to investigate palladium-catalyzed decarboxylative allylic alkylation of allyl difluoro-β-ketoesters. The synergistic effects of ligand and fluorine substituents on regioselectivity were uncovered.
Topics & Concepts
ChemistryTsuji–Trost reactionRegioselectivityPalladiumLigand (biochemistry)Allylic rearrangementCatalysisAlkylationFluorineMedicinal chemistryOrganic chemistryCombinatorial chemistryReceptorBiochemistryFluorine in Organic ChemistryAsymmetric Synthesis and CatalysisCatalytic C–H Functionalization Methods