Importance of selenium in antioxidant behavior of ebselen: A theoretical study |
| |
| Authors: | Damanjit Kaur Punita Sharma Prasad V. Bharatam |
| |
| Affiliation: | 1. Department of Chemistry, Guru Nanak Dev University, Amritsar 143005, India;2. Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), S.A.S. Nagar (Mohali), 160062 Punjab, India |
| |
| 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+G1 level. The role of substituents in the nucleophilicity of selenium in eight model molecules containing Se N bond has been analyzed in terms of relative proton affinities. The free energy changes associated with probable catalytic reaction steps have also been evaluated. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
