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Título

Spectroscopic and DFT Study of Tungstic Acid Peroxocomplexes

Autor Barrio Pliego, Laura ; Campos Martín, José Miguel ; García Fierro, José Luis
Palabras clave Catalyic systems
Tungstic acid
Hydrogen peroxide (H2O2)
Phenylphosphonic acid
Oxidation reactions
Density Functional Theory (DFT)
Computational chemistry
Spectroscopy
Fecha de publicación 28-feb-2007
EditorAmerican Chemical Society
Citación Journal of Physical Chemistry A 111(11): 2166-2171 (2007)
ResumenThe catalytic system formed by tungstic acid and its complexes with H2O2 and phenylphosphonic acid has been analyzed from the experimental and theoretical points of view. Previous structural studies by XRD proved the validity of the DFT proposed models and methodology. Hydrogen peroxide reacts with tungstic acid to form a peroxo complex. Vibrational and electronic spectra showed significant changes upon interaction with H2O2. The DFT and TD-DFT for IR and UV−vis calculations not only are in agreement with experimental data but also allow for a deeper characterization of the species formed in in situ conditions. A SCRF/PCM methodology was chosen to account for the solvent effect. The solvent effect of water was considered for geometry re-optimization of the structure and for the TD-DFT calculations.
Descripción 6 pages, 5 figures.-- PMID: 17388297 [PubMed].-- Printed version published on Mar 22, 2007.
Versión del editorhttp://dx.doi.org/10.1021/jp066901x
URI http://hdl.handle.net/10261/8976
DOI10.1021/jp066901x
ISSN1089-5639
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