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.
Original language | English |
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Pages (from-to) | 15869-15880 |
Number of pages | 12 |
Journal | Physical Chemistry Chemical Physics |
Volume | 23 |
Issue number | 30 |
Early online date | 22 Jul 2021 |
DOIs | |
Publication status | Published - 14 Aug 2021 |
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Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes (dataset)
Buehl, M. (Creator) & Ahmad, S. (Creator), University of St Andrews, 2021
DOI: 10.17630/1ddd6203-1b51-457b-acf9-4a77ae2e93f5
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