Abstract
The mechanism of hydrogen peroxide reduction by naptho[1,8-cd]-1,2-diselenol, a potential antioxidant, and its derivatives have been investigated by the density functional theory. Several functionals have been tested for structural parameters and energetics of the reaction. A single-step pathway seems to be more favorable than a two-step process. The activation strain method gives further insight into the relative contributions of the steric and the electronic effects due to substitutions. Polar solvent as well as electron-donating substituent, favor the reaction by decreasing the activation barrier. The results are in agreement with the experimental study reported in the literature.
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