Electronic and EPR spectra of the species involved in [W10O32]4− photocatalysis. A relativistic DFT investigation
- 18 December 2012
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 15 (8) , 2890-2896
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.Keywords
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