| Abstract
| - Theoretical calculations have been performed on three model reactions representing the reduction of hydrogenperoxide by ebselen, ebselen selenol, and ebselen diselenide. The reaction surfaces have been investigated atthe B3PW91/6-311G(2df,p) level, and single-point energies were calculated using the 6-311++G(3df,3pd)basis set. Solvent effects were included implicitly with the conductor-like polarizable continuum model andin one case with explicit inclusion of three water molecules. Mechanistic information is gained frominvestigating the critical points using the quantum theory of atoms in molecules. The barriers for the reductionof hydrogen peroxide with the ebselen, ebselen selenol, and ebselen diselenide models are 56.7, 53.4, and35.3 kcal/mol, respectively, suggesting that ebselen diselenide may be the most active antioxidant in theebselen GPx redox pathway. Results are also compared to that of the sulfur analogues of the model compounds.
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