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 |
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Pages (from-to) | 95-110 |
Number of pages | 16 |
Journal | Journal of Molecular Catalysis A: Chemical |
Volume | 189 |
Issue number | 1 |
DOIs | |
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
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
}
TY - JOUR
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
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
UR - http://www.scopus.com/inward/record.url?scp=0037121133&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037121133&partnerID=8YFLogxK
U2 - 10.1016/S1381-1169(02)00199-1
DO - 10.1016/S1381-1169(02)00199-1
M3 - Article
AN - SCOPUS:0037121133
VL - 189
SP - 95
EP - 110
JO - Journal of Molecular Catalysis A: Chemical
JF - Journal of Molecular Catalysis A: Chemical
SN - 1381-1169
IS - 1
ER -