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

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.