Spectroscopic and DFT Study of Tungstic Acid Peroxocomplexes

The 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.