The development of enzyme mimics has been rapidly increased, recently. Herein, the studies on the mechanism of oxidation reaction of GPx mimic in the presence of hydrogen peroxide were evaluated by using the 6-31+G(d,p) basis set and the density functional theory method at the M06-2X level of theory. All thermodynamic and kinetic parameters of oxygen atom transfer in H2O2 to the selenium center of the GPx mimic was calculated. The oxidation reaction of GPx mimic by H2O2 was investigated at 298,308,318 and 328K. The obtained results indicate that the activation Gibbs energies of the reduction of H2O2 at the mentioned temperatures are 31.63, 31.64, 31.68 and 31.72 kcal.mol-1, respectively. Also, the rate constants of the reduction mechanism of H2O2 in the presence of GPx mimic are 6.5×106, 6.7×106, 6.9×106 and 7.1×106 s-1, respectively. Finally, the proposed GPx mimic containing seleniumorganic framework shows an acceptable thermal and structural stability.

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