The catalytic cycle of a new derivative of ebselen, 1, was elucidated via three steps by the density functional theory and solvent-assisted proton exchange procedure involving indirect proton exchange through a hydrogen-bonded ...

To elucidate the role of a derivative of ebselen as a mimic of

the antioxidant selenoenzyme glutathione peroxidase, density functional

theory and solvent-assisted proton exchange (SAPE) were applied to model

the reaction...