| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417096 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
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+Gâ 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.
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Authors
Damanjit Kaur, Punita Sharma, Prasad V. Bharatam,