Bi- and polynuclear coordination compounds of d-elements as catalysts of homogeneous selective oxidation of thiol groups

This research aims to study the catalytic cycle reactions for homogeneous selective oxidation of thiol RSH groups to RSSR with the participation of coordination compounds for d-element ions-Ni II , Pd II , Pt II , Cu I , Cu II . We used the DFT M06, PBE0 / Def2-TZVP methods to build the quantum chemical models of the reactions. We have developed a mechanism for the functioning of the catalytic system in which primary active centers are either binuclear { M(m-OH) 2 M} n+ or polynuclear {M(μ-OH) 2 M(μ-OH) 2 M} 2+ sites. Catalysts under consideration should retain stable spatial complementarity at all stages of the process. The main interrelated functions of the binuclear catalysts are the spatial approaching of anions RS – in the inner sphere of the bridged coordination compound required for the disulfide (–S–S–) cross-linking and the two-electron redox transfer during the transformation of these anions into disulfide (СH 3 ) 2 S 2 .