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

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

doi:10.1016/S1381-1169(02)00199-1

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

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

Rutgers University

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 language	English
Pages (from-to)	95-110
Number of pages	16
Journal	Journal of Molecular Catalysis A: Chemical
Volume	189
Issue number	1
DOIs	https://doi.org/10.1016/S1381-1169(02)00199-1
Publication status	Published - Oct 16 2002

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Keywords

Acceptorless dehydrogenation
Alkanes
DFT
Homogenous catalysis
IR
Pincer complexes

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology
Physical and Theoretical Chemistry

Cite this

Krogh-Jespersen, K., Czerw, M., & Goldman, A. S. (2002). Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes. Journal of Molecular Catalysis A: Chemical, 189(1), 95-110. https://doi.org/10.1016/S1381-1169(02)00199-1

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10.1016/S1381-1169(02)00199-1