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 › peer-review

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

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

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.",

keywords = "Acceptorless dehydrogenation, Alkanes, DFT, Homogenous catalysis, IR, Pincer complexes",

author = "Karsten Krogh-Jespersen and Margaret Czerw and Goldman, {Alan S.}",

note = "Funding Information: We thank Prof. Alain Dedieu for helpful discussion. The Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, US Department of Energy is thanked for financial support of this work, as is the National Science Foundation for a computer equipment grant (DBI-9601851-ARI). ",

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T1 - Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes

AU - Krogh-Jespersen, Karsten

AU - Czerw, Margaret

AU - Goldman, Alan S.

N1 - Funding Information: We thank Prof. Alain Dedieu for helpful discussion. The Division of Chemical Sciences, Office of Basic Energy Sciences, Office of Energy Research, US Department of Energy is thanked for financial support of this work, as is the National Science Foundation for a computer equipment grant (DBI-9601851-ARI).

PY - 2002/10/16

Y1 - 2002/10/16

N2 - (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.

AB - (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.

KW - Acceptorless dehydrogenation

KW - Alkanes

KW - DFT

KW - Homogenous catalysis

KW - IR

KW - Pincer complexes

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