Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. (2010) Importance of selenium in antioxidant behavior of ebselen: A theoretical study Journal of Molecular Structure: THEOCHEM, 939 (1-3). pp. 118-123. ISSN 0166-1280
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Official URL: http://doi.org/10.1016/j.theochem.2009.09.049
Related URL: http://dx.doi.org/10.1016/j.theochem.2009.09.049
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 Sesingle bondN bond has been analyzed in terms of relative proton affinities. The free energy changes associated with probable catalytic reaction steps have also been evaluated.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V. |
| Keywords: | Proton Affinity; BDE; Antioxidant; GPx Mimic; NBO Analysis. |
| ID Code: | 116553 |
| Deposited On: | 12 Apr 2021 10:12 |
| Last Modified: | 12 Apr 2021 10:12 |
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