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

(PCP)IrH 2 efficiently catalyzes the “acceptorless” dehydrogenation of alkanes. The key step in the reaction cycle is calculated (DFT/B3LYP) to be dissociative loss of H 2 to afford an Ir(I) intermediate; this conclusion is supported by experimental results.

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Bibliographic Details
Published in:Journal of molecular catalysis. A, Chemical Chemical, 2002-10, Vol.189 (1), p.95-110
Main Authors: Krogh-Jespersen, Karsten, Czerw, Margaret, Goldman, Alan S.
Format: Article
Language:English
Subjects:
Acceptorless dehydrogenation
Alkanes
DFT
Homogenous catalysis
Pincer complexes
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Summary:(PCP)IrH 2 efficiently catalyzes the “acceptorless” dehydrogenation of alkanes. The key step in the reaction cycle is calculated (DFT/B3LYP) to be dissociative loss of H 2 to afford an Ir(I) intermediate; this conclusion is supported by experimental results.
ISSN:1381-1169
1873-314X
DOI:10.1016/S1381-1169(02)00199-1