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dc.contributor.authorVries, Richard F. de-
dc.contributor.authorPeña O'Shea, Víctor A. de la-
dc.contributor.authorSnejko, Natalia-
dc.contributor.authorIglesias, Marta-
dc.contributor.authorGutiérrez-Puebla, Enrique-
dc.contributor.authorMonge, M. Ángeles-
dc.date.accessioned2014-03-27T11:00:13Z-
dc.date.available2014-03-27T11:00:13Z-
dc.date.issued2013-
dc.identifierdoi: 10.1021/ja4005046-
dc.identifierissn: 0002-7863-
dc.identifiere-issn: 1520-5126-
dc.identifier.citationJournal of the American Chemical Society 135(15): 5782-5792 (2013)-
dc.identifier.urihttp://hdl.handle.net/10261/94335-
dc.description.abstractA metal-organic framework (MOF) bearing the aqua-hydroxo species (O 2H3)- in the framework, as well as the processes that govern the equilibrium aqua-hydroxo (O2H 3)-↔hydroxyl (OH) in Sc-MOFs, are studied experimentally and theoretically. Computational studies were employed to determine the relative energies for the two compounds that coexist under certain hydrothermal conditions at pH < 2.8. The thermodynamically more stable [Sc3(3,5-DSB)2(μ-O2H3)(μ-OH) 2(H2O)2] (from now on, (O2H 3)Sc-MOF; 3,5-DSB = 3,5-disulfobenzoic acid) was obtained as a pure and stable phase. It was impossible to isolate [Sc3(3,5-DSB) 2(μ-OH)3(H2O)4] as a pure phase, as it turned out to be the precursor of (O2H3)Sc-MOF. Additionally, a third compound that appears at pH between 3.5 and 4, [Sc 3(3,5-DSB)(μ-OH)6(H2O)] and a fourth, [Sc(3,5-DSB)(Phen)(H2O)](H2O), in whose formula neither OH groups nor H3O2 - anions appear, are reported for comparative purposes. A study of the (O2H3)Sc-MOF electronic structure, and some heterogeneous catalytic tests in cyanosilylation of aldehydes reactions, are also reported. © 2013 American Chemical Society.-
dc.description.sponsorshipR.F.D. acknowledges a FPI scholarship from Spanish Ministry of Economy and Competitiveness (MINECO), and Fondo Social Europeo from the EU. V.A.P.O. acknowledges financial support from the MCYT in the Ramon y Cajal Program and ENE2009-09432. This work has been supported by the Spanish MCYT Project MAT2010-17571, MAT2011-29020-C02-02, FAMA S2009/MAT-1756 Comunidad Autónoma de Madrid, and Consolider-Ingenio CSD2006-2001.-
dc.publisherAmerican Chemical Society-
dc.relationS2009/MAT-1756/PHAMA-
dc.rightsclosedAccess-
dc.titleH3O2 bridging ligand in a metal-organic framework. Insight into the Aqua-Hydroxo↔hydroxyl equilibrium: A combined experimental and theoretical study-
dc.typeArtículo-
dc.identifier.doi10.1021/ja4005046-
dc.date.updated2014-03-27T11:00:13Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
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