Journal of Molecular Catalysis A-Chemical, Vol.189, No.1, 95-110, 2002
Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes
(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 H-2 to afford an Ir(I) intermediate; this conclusion is supported by experimental results. [Graphics] (C) 2002 Elsevier Science B.V. All rights reserved.