Abstract:We explored the formation of active palladium catalyst species by degradation of Pd-acetate dimer with the addition of phosphine ligands (PH3 and PPh3 ) with an automated reaction search employing Density Functional Theory calculations followed by kinetic studies with stochastic simulation analysis. Our reaction search starting from dimeric form, considered a resting state of the catalyst, produced similar monomeric species by sequential ligand addition as found in the experimental investigation of the active … Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.