Computational study on the mechanism for the oxidation of thioethers catalyzed by polyoxometalates containing Cerium-peroxo units.

Identifier:  TFG:3220

Handle: https://hdl.handle.net/20.500.11797/TFG3220

Authors:  Penas Hidalgo, Francesc

Abstract:
Recently, the number of studies concerning the application of polyoxometalates (POMs) in different scientific areas have increased considerably. One of these applications is the role of POMs as homogeneous oxidation catalysts. Furthermore, the replacement of one of the addenda ions by another transition metal ion allows to tune the molecular features of POMs as well as their reactivity. Substituted POMs can be used as catalysts for oxidative reactions with hydrogen peroxide as an environmentally friendly terminal oxidant that generates water as the only byproduct. In this work, we studied at computational level the oxidation of thioethers catalyzed by CeIV-containing POMs with bridging peroxo ligands, which can be recovered after the reaction in the presence of hydrogen peroxide.