Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes

Shahbaz Ahmad, Michael Buehl*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review


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.
Original languageEnglish
Pages (from-to)15869-15880
Number of pages12
JournalPhysical Chemistry Chemical Physics
Issue number30
Early online date22 Jul 2021
Publication statusPublished - 14 Aug 2021


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