Palladium-catalysed methoxycarbonylation of ethene with bidentate diphosphine ligands: a density functional theory study
Shahbaz Ahmad, L. Ellis Crawford, Michæl Bühl
Abstract
The mechanism and origin of selectivity of Pd-catalysed formation of methyl propionate is elucidated through DFT calculations.
Topics & Concepts
PalladiumDenticityDensity functional theoryChemistryCarbonylationCatalysisComputational chemistryOrganic chemistryMetalCarbon monoxideOrganometallic Complex Synthesis and CatalysisAsymmetric Hydrogenation and CatalysisCarbon dioxide utilization in catalysis