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dc.contributor.authorBowron, Daniel T.-
dc.contributor.authorAmboage, Mónica-
dc.contributor.authorBoada, R.-
dc.contributor.authorFreeman, Adam-
dc.contributor.authorHayama, Shu-
dc.contributor.authorDíaz-Moreno, Sofía-
dc.identifierdoi: 10.1039/C3RA42400F-
dc.identifiere-issn: 2046-2069-
dc.identifier.citationRSC Advances 3(39): 17803-17812 (2013)-
dc.descriptionThis article is licensed under a Creative Commons Attribution 3.0 Unported Licence.-
dc.description.abstractA comprehensive multi-technique approach has been used to address the controversial question of the preferred geometric form of the Cu2+ aqua-ion hydration shell. A combination of H/D isotopic substitution neutron scattering and X-ray scattering has been used to refine atomistic models of 0.5 m and 2.0 m solutions of Cu(ClO4)2, that have also been constrained to simultaneously reproduce detailed local structure information about the cation environment obtained by X-ray Absorption spectroscopy. The adoption of the Empirical Potential Structure Refinement (EPSR) technique as a single unified analytical framework minimises the chances for biasing the result in favour of a specific pre-conceived outcome. The results are consistent with an average coordination for each Cu2+ ion of 4.5 ± 0.6 water molecules that matches the more recent picture of five-fold coordination in a 2.0 m solution, but interestingly this combined study highlights that the preferred local geometry of the ion sites is found to have a mixed character of tetrahedral, trigonal bipyramidal and octahedral components. A further point to note is that this new model adds support to a largely ignored result in the literature relating to the linear electric field effect induced g-shifts observed in the electron paramagnetic resonance spectra of glassy Cu 2+ complexes (Peisach and Mims, Chem. Phys. Lett., 1976, 37, 307-310) that first highlighted the importance of tetrahedral distortions in the cation's hydration shell structure. This journal is © The Royal Society of Chemistry.-
dc.description.sponsorshipRB acknowledges support from the Ministerio de Economía y Competitividad of Spain.-
dc.description.sponsorshipWe would like to thank Red de Bibliotecas del CSIC for their support to publish this work in open format.-
dc.publisherRoyal Society of Chemistry (Great Britain)-
dc.relation.isversionofPublisher's version-
dc.titleThe hydration structure of Cu2+: more tetrahedral than octahedral?-
dc.description.versionPeer Reviewed-
dc.contributor.funderMinisterio de Economía y Competitividad (España)-
dc.contributor.funderCSIC - Unidad de Recursos de Información Científica para la Investigación (URICI)-
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