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Computational study of some diselenide-based glutathione peroxidase mimics: Effect of E…N (E = Se/Te) intramolecular interaction and E–E bond strength

Authors : Raghu Nath Behera* and Nisheal Michael Kaleya



There have been growing interests in studying small molecular weight organoselenium compounds as potential mimetics of glutathione peroxidase (GPx). In this regards, the intramolecular E…N (E = Se/Te) interactions and their effect on the E-E bond strengths in a series of diaryl dichalcogenides and their several derivatives have been investigated using density functional theory. The NBO, NBO deletion and AIM analyses suggest that the E…N interactions become stronger in polar solvent and correlate well with the E…N distances and E-E bond strengths. The calculated free energy changes of the different steps of the GPx-like catalytic cycle indicate that diselenides having stronger Se…N interactions have preference for the reverse GPx cycle, which is in agreement with the reported experimental observations.


Secondary bonding, Natural Bond Orbital, Atoms-in-Molecule (AIM), organochalcogen, DFT