dc.creator | Rossin, Andrea | es |
dc.creator | Bottari, Giovanni | es |
dc.creator | Lozano Vila, Ana María | es |
dc.creator | Paneque Sosa, Margarita | es |
dc.creator | Peruzzini, Maurizio | es |
dc.creator | Rossi, Andrea | es |
dc.creator | Zanobini, Fabrizio | es |
dc.date.accessioned | 2018-02-20T14:46:49Z | |
dc.date.available | 2018-02-20T14:46:49Z | |
dc.date.issued | 2013 | |
dc.identifier.citation | Rossin, A., Bottari, G., Lozano Vila, A.M., Paneque Sosa, M., Peruzzini, M., Rossi, A. y Zanobini, F. (2013). Catalytic amine-borane dehydrogenation by a PCP-pincer palladium complex: A combined experimental and DFT analysis of the reaction mechanism. Dalton Transactions, 42, 3533-3541. | |
dc.identifier.issn | 1477-9226 | es |
dc.identifier.uri | https://hdl.handle.net/11441/70449 | |
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. | es |
dc.description.sponsorship | Ministerio de Ciencia CTQ2010- 17476, 2010 CSD2007-00006 | es |
dc.description.sponsorship | Junta de Andalucía P09-FQM-4832 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | Royal Society of Chemistry (Great Britain) | es |
dc.relation.ispartof | Dalton Transactions, 42, 3533-3541. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Catalytic amine-borane dehydrogenation by a PCP-pincer palladium complex: A combined experimental and DFT analysis of the reaction mechanism | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.relation.projectID | CTQ2010- 17476 | es |
dc.relation.projectID | 2010 CSD2007-00006 | es |
dc.relation.projectID | P09-FQM-4832 | es |
dc.relation.publisherversion | http://dx.doi.org/10.1039/c2dt32273k | es |
dc.identifier.doi | 10.1039/c2dt32273k | es |
idus.format.extent | 9 p. | es |
dc.journaltitle | Dalton Transactions | es |
dc.publication.volumen | 42 | es |
dc.publication.initialPage | 3533 | es |
dc.publication.endPage | 3541 | es |
dc.contributor.funder | Ministerio de Economía y Competitividad (MINECO). España | |
dc.contributor.funder | Junta de Andalucía | |