Effect of metal nature (Ni, Pd, Pt) on the catalytic oxidation of aliphatic thiols: Quantum-chemical DFT modeling of separate steps of the catalytic cycle

Abstract

Quantum-chemical DFT modeling of the reagents and products of selective oxidation of aliphatic thiols RSH to disulfides RSSR' with participation of coordination compounds of Ni, Pd, and Pt was performed. For Ni(II) ions, structures of different multiplicity were analyzed. The revealed differences in energy effects of the separate studies of the catalytic cycle for Ni, Pd, and Pt ions comply with the notions of hard and soft acids and bases. The obtained results open prospects for the search of effective catalysts of the oxidation of glutathione not only among binuclear coordination palladium compounds, but also among those of nickel and platinum.