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http://hdl.handle.net/10261/97367
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dc.contributor.author | Rossin, Andrea | - |
dc.contributor.author | Bottari, Giovanni | - |
dc.contributor.author | Lozano-Vila, Ana M. | - |
dc.contributor.author | Paneque, Margarita | - |
dc.contributor.author | Peruzzini, Maurizio | - |
dc.contributor.author | Rossi, Andrea | - |
dc.contributor.author | Zanobini, Fabrizio | - |
dc.date.accessioned | 2014-05-28T10:32:00Z | - |
dc.date.available | 2014-05-28T10:32:00Z | - |
dc.date.issued | 2013 | - |
dc.identifier | doi: 10.1039/c2dt32273k | - |
dc.identifier | issn: 1477-9226 | - |
dc.identifier.citation | Dalton Transactions 42: 3533- 3541 (2013) | - |
dc.identifier.uri | http://hdl.handle.net/10261/97367 | - |
dc.description.abstract | Catalytic 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. | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.rights | openAccess | - |
dc.title | Catalytic amine-borane dehydrogenation by a PCP-pincer palladium complex: A combined experimental and DFT analysis of the reaction mechanism | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c2dt32273k | - |
dc.date.updated | 2014-05-28T10:32:00Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
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