A Theoretical Study of Hydrogen Transfer Catalyzed by an IrIII PC(sp3)P Pincer Complex

Sebastian Kozuch, Clarite Azerraf

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

A hydrogen transfer mechanism catalyzed by an IrIII PC(sp3)P pincer complex was studied by using DFT, and its efficiency was estimated by using the energetic span model. With the pristine complex, a hydrogen abstraction pathway could not be found, since a ligand dissociation to generate a vacant site is energetically costly. However, a nucleophilic attack of an alkoxide base (present in the reaction mixture) on the carbonyl ligand to form a carboalkoxy ligand generated an anionic catalyst that could easily provide the free site. From there, a hydride abstraction from an isopropyl ion (iPrO-) followed by a hydride transfer to acetophenone resulted in an efficient catalytic cycle.

Original languageEnglish
Pages (from-to)1348-1353
Number of pages6
JournalChemCatChem
Volume3
Issue number8
DOIs
StatePublished - 8 Aug 2011
Externally publishedYes

Keywords

  • Density functional calculations
  • Energetic span model
  • Hydrogen transfer
  • Iridium
  • Pincer

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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