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Título

The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?

AutorChaboy, Jesús; Muñoz-Páez, Adela ; Merkling, Patrick J.; Sánchez Marcos, Enrique
Palabras claveCopper compounds
Jahn-Teller effect
Solvation
XANES
EXAFS
Liquid structure
Fecha de publicaciónfeb-2006
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 124(6): 064509 (2006)
ResumenThe long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted octahedron and recently proposed to be a fivefold coordination structure [Pasquarello et al., Science 291, 856 (2001)], has been probed with x-ray-absorption spectroscopy by performing a combined theoretical and experimental analysis. Two absorption channels were needed to obtain a proper reproduction of the x-ray-absorption near-edge structure (XANES) region spectrum, as already observed in other Cu(II) complexes [Chaboy et al., Phys. Rev. B 71, 134208 (2005)]. The extended x-ray-absorption fine-structure (EXAFS) spectrum was analyzed as well within this approach. Quite good reproductions of both XANES and EXAFS spectra were attained for several distorted and undistorted structures previously proposed. Nevertheless, there is not a clearly preferred structure among those including four-, five-, and sixfold coordinated Cu(II) ions. Taking into account our results, as well as many more from several other authors using different techniques, the picture of a distorted octahedron for the Cu(II) hexahydrate in aqueous solution, paradigm of the Jahn-Teller effect, is no longer supported. In solution a dynamical view where the different structures exchange among themselves is the picture that better suits the results presented here.
Descripción9 pages, 7 figures, 1 table.-- PACS 78.70.Dm 61.20.-p 61.25.Em
Versión del editorhttp://dx.doi.org/10.1063/1.2165189
URIhttp://hdl.handle.net/10261/19733
DOI10.1063/1.2165189
ISSN0021-9606
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