Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes

Karsten Krogh-Jespersen, Margaret Czerw, Alan S. Goldman

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

(PCP)IrH2 efficiently catalyzes the "acceptorless" dehydrogenation of alkanes. The key step in the reaction cycle is calculated (DFT/B3LYP) to be dissociative loss of H2 to afford an Ir(I) intermediate; this conclusion is supported by experimental results.

Original languageEnglish
Pages (from-to)95-110
Number of pages16
JournalJournal of Molecular Catalysis A: Chemical
Volume189
Issue number1
DOIs
Publication statusPublished - Oct 16 2002

Keywords

  • Acceptorless dehydrogenation
  • Alkanes
  • DFT
  • Homogenous catalysis
  • IR
  • Pincer complexes

ASJC Scopus subject areas

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

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