Electronic and EPR spectra of the species involved in [W10O32]4− photocatalysis. A relativistic DFT investigation

Literature Information

Publication Date 2012-12-18
DOI 10.1039/C2CP43950F
Impact Factor 3.676
Authors

Davide Ravelli, Daniele Dondi, Maurizio Fagnoni, Angelo Albini, Alessandro Bagno


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Abstract

The decatungstate anion [W10O32]4− is widely used as a photocatalyst in different transformations, during which it undergoes one-electron reduction to [W10O32]5−, possibly protonated; the bi-reduced species [W10O32]6− is obtained by ensuing disproportionation. Relativistic DFT calculations were used to predict the UV-VIS spectra and EPR parameters of all such species.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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