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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Spectroscopic and DFT study of tungstic acid peroxocomplexes
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Spectroscopic and DFT study of tungstic acid peroxocomplexes

机译：钨酸过氧配合物的光谱和DFT研究

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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.
机译：从实验和理论的角度分析了钨酸及其与过氧化氢和苯膦酸的络合物形成的催化体系。 XRD先前的结构研究证明了DFT提出的模型和方法的有效性。过氧化氢与钨酸反应形成过氧配合物。与H2O2相互作用时，振动和电子光谱显示出显着变化。用于红外和紫外可见光计算的DFT和TD-DFT不仅与实验数据一致，而且还可以对在原位条件下形成的物种进行更深入的表征。选择了SCRF / PCM方法来说明溶剂效应。考虑了水的溶剂效应，以进行结构的几何优化和TD-DFT计算。

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