Spectroscopic and DFT study of tungstic acid peroxocomplexes

被引：21

作者：

Barrio, Laura ^{[1
]}

Campos-Martin, Jose M. ^{[1
]}

Fierro, Jose L. G. ^{[1
]}

机构：

[1] CSIC, Inst Catalisis & Petr Quim, Madrid 28049, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 11期

关键词：

D O I：

10.1021/jp066901x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2166 / 2171

页数：6

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