Marco Bortoli

TL;DR: Activation strain analyses provided insight into the rate-accelerating effect of selenium as compared to sulfur and the role of specific amino acids other than Cys/Sec that are typically conserved in the catalytic pocket.

TL;DR: By considering the observations of diselenides with chalcogen atoms that are separated by alkyl spacers of different length, a rationale for the advantage ofdiselenide versus monoselenide catalysts is presented.

TL;DR: This work quantum chemically explored the mechanism of the substitution reaction between CH3X(-) and the homo- and heterodichalcogenides and rationalized reactivity trends and some puzzling aspects of these elementary reactions, in particular, vanishing activation energies and ghost three-center intermediates, using the activation strain model (ASM).

TL;DR: A rigorous and systematic analysis of the structural and reactivity properties of antioxidant drugs seems to be a promising route to better interpret therapeutic outcomes and provide elements for the rational design of novel drugs.

TL;DR: The reactivity of diselenides and ditellurides of general formula (RX)2 toward hydrogen peroxide was studied through a computational approach based on accurate Density Functional Theory (DFT) calculations and finds that the barrier for oxidation of dichalcogenides decreases from disulfides to diselanides to diteLLurides.