000061492 001__ 61492
000061492 005__ 20201214111111.0
000061492 0247_ $$2doi$$a10.1039/c3ra42400f
000061492 0248_ $$2sideral$$a98741
000061492 037__ $$aART-2013-98741
000061492 041__ $$aeng
000061492 100__ $$aBowron, D. T.
000061492 245__ $$aThe hydration structure of Cu2+: More tetrahedral than octahedral?
000061492 260__ $$c2013
000061492 5060_ $$aAccess copy available to the general public$$fUnrestricted
000061492 5203_ $$aA 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 Cu2+ 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.
000061492 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000061492 590__ $$a3.708$$b2013
000061492 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b35 / 148 = 0.236$$c2013$$dQ1$$eT1
000061492 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000061492 700__ $$aAmboage, M.
000061492 700__ $$0(orcid)0000-0003-4857-8402$$aBoada, R.
000061492 700__ $$aFreeman, A.
000061492 700__ $$aHayama, S.
000061492 700__ $$aDíaz-Moreno, S.
000061492 773__ $$g3, 39 (2013), 17803-17812$$pRSC ADVANCES$$tRSC Advances$$x2046-2069
000061492 8564_ $$s885396$$uhttps://zaguan.unizar.es/record/61492/files/texto_completo.pdf$$yVersión publicada
000061492 8564_ $$s108135$$uhttps://zaguan.unizar.es/record/61492/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000061492 909CO $$ooai:zaguan.unizar.es:61492$$particulos$$pdriver
000061492 951__ $$a2020-12-14-11:05:51
000061492 980__ $$aARTICLE