Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

Sebastian Kozuch, Sason Shaik

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

The energetic span model for kinetic assessment of catalytic cycles identifies the best phosphine ligand for a theoretically computed cross-coupling reaction.

Original languageEnglish
Pages (from-to)120-126
Number of pages7
JournalJournal of Molecular Catalysis A: Chemical
Volume324
Issue number1-2
DOIs
StatePublished - 23 Mar 2010
Externally publishedYes

Keywords

  • Cross-coupling
  • Energetic span model
  • Kinetics
  • ONIOM
  • Palladium

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology
  • Physical and Theoretical Chemistry

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