Glutathione Peroxidase-Like Activity of Functionalized Tellurides: Insights into the Oxidation Mechanism Through Activation Strain Analysis

The recent synthesis of a series of diorganotellurides as glutathione peroxidase mimics has prompted our in silico investigation on their oxidation mechanism by H2O2 at the ZORA-M06/TZ2P-ae//ZORA-OLYP/TZ2P level of theory. The role of the chalcogen (S and Se vs Te) on the energetics of the reactions has been elucidated within the framework of density functional theory and activation strain analysis. It emerges that the nature of the β-substituent plays a role in the catalytic activity that is found also when tellurium is replaced by its lighter siblings (S or Se). Our results provide general and useful insight for the development of small chalcogen-based organic molecules for the catalytic activation of H2O2