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dc.contributor.authorForcén-Vázquez, E.-
dc.contributor.authorFalvello, Larry R.-
dc.contributor.authorTomás, Milagros-
dc.date.accessioned2017-03-30T07:26:35Z-
dc.date.available2017-03-30T07:26:35Z-
dc.date.issued2015-
dc.identifierdoi: 10.1088/1742-6596/663/1/012007-
dc.identifierissn: 1742-6588-
dc.identifiere-issn: 1742-6596-
dc.identifier.citationJournal of Physics: Conference Series 663: 012007 (2015)-
dc.identifier.urihttp://hdl.handle.net/10261/147571-
dc.description7th Meeting of the Spanish Neutron Scattering Association (SETN).-
dc.description.abstractFollowing a previous report of proton transport in a channel-free molecular solid possessing a complex set of water wires, the mechanisms implied by the available neutron diffraction measurements are further developed. Three specific proton transfer pathways along an experimentally observed water wire are proposed. The first is proton transfer involving two aqua ligands coordinated to the same Mn(II) unit and one free water acting as a shuttle. The second mechanism consists of proton transfer between coordinated aqua ligands of distinct molecules, with no shuttle. The third mechanism involves a component of vehicle transport, involving a water molecule that changes position during the process. Geometric parameters of the proposed mechanisms are given.-
dc.description.sponsorshipFunding was provided by the Ministerio de Ciencia e Innovación (Spain) under Grants MAT2011-27233-C02-01 and MAT2011-27233-C02-02 with cofinancing from the European Union Regional Development Fund (FEDER), and under the program CONSOLIDER-INGENIO in Molecular Nanoscience (reference CSD 2007-00010). EFV thanks the Ministry of Education (Spain) for a pre-doctoral scholarship under the program ‘Becas y Contratos FPU’ (reference AP2009-4211). Funding was also provided by the Diputación General de Aragón (Spain). The authors acknowledge the services of the Servicio General de Apoyo a la Investigación – SAI, University of Zaragoza.-
dc.publisherInstitute of Physics Publishing-
dc.relation.isversionofPublisher's version-
dc.rightsopenAccess-
dc.titleComments on proton cascade in a molecular solid: H/D exchange on mobile and immobile water-
dc.typeArtículo-
dc.identifier.doi10.1088/1742-6596/663/1/012007-
dc.relation.publisherversionhttps://doi.org/10.1088/1742-6596/663/1/012007-
dc.date.updated2017-03-30T07:26:35Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.rights.licensehttp://creativecommons.org/licenses/by/3.0-
dc.contributor.funderEuropean Commission-
dc.contributor.funderMinisterio de Ciencia e Innovación (España)-
dc.contributor.funderMinisterio de Educación (España)-
dc.contributor.funderUniversidad de Zaragoza-
dc.contributor.funderDiputación General de Aragón-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/501100000780es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100004837es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100007041es_ES
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