N,N′-bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction

Ming Tsz Chen, Bing Yan Hsieh, Yi Hung Liu, Kuo Hui Wu, Natália Lussari, Ataualpa A.C. Braga

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

This work examines how N-donor bridged spacer ligands affect N-heterocyclic carbene (NHC) palladium complexes catalytic activities for Suzuki coupling reaction. Different degrees of structural flexibility binuclear NHC palladium complexes were synthesized. The more flexible nitrogen-based alkyl chain ligand shows similar performance with cycloamine counterparts in the Suzuki coupling reaction. Suzuki coupling examples were used in air and ambient temperature to reach moderate to completion yields in short time. Density functional theory calculations showed that the chelate effect, associated with a single Pd complex mechanism, plays a fundamental role in the pre-catalysis stage, supporting a reasonable of the kinetic activity observed experimentally.

Original languageEnglish
Article numbere5870
JournalApplied Organometallic Chemistry
Volume34
Issue number10
DOIs
StatePublished - 1 Oct 2020

Keywords

  • binuclear NHC–palladium complexes
  • density functional theory (DFT)
  • N-donor
  • pre-catalysis
  • Suzuki–Miyaura reaction

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