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Catalytic amine-borane dehydrogenation by a PCP-pincer palladium complex: A combined experimental and DFT analysis of the reaction mechanism

AuthorsRossin, Andrea; Bottari, Giovanni ; Lozano-Vila, Ana M. ; Paneque, Margarita ; Peruzzini, Maurizio; Rossi, Andrea; Zanobini, Fabrizio
Issue Date2013
PublisherRoyal Society of Chemistry (UK)
CitationDalton Transactions 42: 3533- 3541 (2013)
AbstractCatalytic dehydrogenation of ammonia-borane (NH3·BH 3, AB) and dimethylamine borane (NHMe2·BH 3, DMAB) by the PdII complex [(tBuPCP)Pd(H 2O)]PF6 [tBuPCP = 2,6-C6H 3(CH2PtBu2)2] leads to oligomerization and formation of spent fuels of general formula cyclo-[BH 2-NR2]n (n = 2,3; R = H, Me) as reaction byproducts, while one equivalent of H2 is released per amine-borane equivalent. The processes were followed through multinuclear (31P, 1H, 11B) variable temperature NMR spectroscopy; kinetic measurements on the hydrogen production rate and the relative rate constants were also carried out. One non-hydridic intermediate could be detected at low temperature, whose chemical nature was explored through a DFT modeling of the reaction mechanism, at the M06//6-31+G(d,p) computational level. The computational output was of help to propose a reliable mechanistic picture of the process. This journal is © 2013 The Royal Society of Chemistry.
Identifiersdoi: 10.1039/c2dt32273k
issn: 1477-9226
Appears in Collections:(IIQ) Artículos
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