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.
Electronic and EPR spectra of the species involved in [W10O32]4- photocatalysis. A Relativistic DFT Investigation
BAGNO, ALESSANDRO
2013
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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