Article ID Journal Published Year Pages File Type
5417096 Journal of Molecular Structure: THEOCHEM 2010 6 Pages PDF
Abstract
The electronic structure, geometrical parameters, proton affinities, lone pair occupancies, and orbital interactions have been explored to understand the antioxidant behavior of ebselen at B3LYP/6-31+G∗ level. The role of substituents in the nucleophilicity of selenium in eight model molecules containing SeN bond has been analyzed in terms of relative proton affinities. The free energy changes associated with probable catalytic reaction steps have also been evaluated.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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