Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes

Zachary L. Niemeyer, Anat Milo, David P. Hickey, Matthew S. Sigman

Research output: Contribution to journalArticlepeer-review

168 Scopus citations


The mechanistic foundation behind the identity of a phosphine ligand that best promotes a desired reaction outcome is often non-intuitive, and thus has been addressed in numerous experimental and theoretical studies. In this work, multivariate correlations of reaction outcomes using 38 different phosphine ligands were combined with classic potentiometric analyses to study a Suzuki reaction, for which the site selectivity of oxidative addition is highly dependent on the nature of the phosphine. These studies shed light on the generality of hypotheses regarding the structural influence of different classes of phosphine ligands on the reaction mechanism(s), and deliver a methodology that should prove useful in future studies of phosphine ligands.

Original languageEnglish
Pages (from-to)610-617
Number of pages8
JournalNature Chemistry
Issue number6
StatePublished - 1 Jun 2016

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering


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