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.
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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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 -