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 journal › Article

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

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Alkanes
Dehydrogenation
dehydrogenation
Discrete Fourier transforms
Paraffins
alkanes
cycles

Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Process Chemistry and Technology

Cite this

Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes. / Krogh-Jespersen, Karsten; Czerw, Margaret; Goldman, Alan S.

In: Journal of Molecular Catalysis A: Chemical, Vol. 189, No. 1, 16.10.2002, p. 95-110.

Research output: Contribution to journal › Article

Krogh-Jespersen, K, Czerw, M & Goldman, AS 2002, 'Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes', Journal of Molecular Catalysis A: Chemical, vol. 189, no. 1, pp. 95-110. https://doi.org/10.1016/S1381-1169(02)00199-1
Krogh-Jespersen K, Czerw M, Goldman AS. Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes. Journal of Molecular Catalysis A: Chemical. 2002 Oct 16;189(1):95-110. https://doi.org/10.1016/S1381-1169(02)00199-1
Krogh-Jespersen, Karsten ; Czerw, Margaret ; Goldman, Alan S. / Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes. In: Journal of Molecular Catalysis A: Chemical. 2002 ; Vol. 189, No. 1. pp. 95-110.
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