Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes??
Physical Chemistry Chemical Physics Pub Date: 2021-07-22 DOI: 10.1039/D1CP02426D
Abstract
This perspective highlights the computational modelling of alkene and alkyne alkoxycarbonylation at palladium catalysts. We cover studies on Pd-catalysed alkoxycarbonylation of alkenes with bidentate diphosphine ligands, which reveal a hydride pathway is operating with an intermolecular alcoholysis step, where explicit solvation is mandatory to estimate the overall barriers correctly and model alcoholysis/copolymerisation selectivities. Subsequently, we discuss Pd-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands, where an in situ base mechanism is operating involving ketene-type intermediates. We also discuss catalyst poisoning due to allene and designing a potential new catalyst tolerant towards allene poisoning.
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Journal Name：Physical Chemistry Chemical Physics
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CAS no.: 89640-58-4
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