Palladium monophosphine Pd(PPh<inf>3</inf>): Is it really accessible in solution?

Pietro Vidossich, Gregori Ujaque, Agustí Lledós

Research output: Contribution to journalArticleResearchpeer-review

29 Citations (Scopus)


Catalyst speciation is a ubiquitous theme in homogeneous catalysis. Employing realistic models based on an explicit solvent representation and ab initio molecular dynamics simulations we addressed the issue of solvent coordination in the Pd-PPh3 system. We show the accessibility of species such as (Sol)Pd(PPh3), (Sol)Pd(PPh3)2, (Sol)2Pd(PPh3) (where Sol is a solvent molecule). Importantly, we demonstrate that the bare monophosphine Pd(PPh3) species, often depicted in catalytic cycles, is actually not accessible in solution. © 2014 The Royal Society of Chemistry.
Original languageEnglish
Pages (from-to)661-663
JournalChemical Communications
Issue number6
Publication statusPublished - 21 Jan 2014


Dive into the research topics of 'Palladium monophosphine Pd(PPh<inf>3</inf>): Is it really accessible in solution?'. Together they form a unique fingerprint.

Cite this