Electrochemical and Computational Insights into the Reduction of [Fe2(CO)6{μ-(SCH2)2GeMe2}] Hydrogenase H-Cluster Mimic

The electrochemical reduction of the complex [Fe 2(CO) 6{ μ-(SCH 2) 2GeMe 2}] ( 1) under N 2 and CO is reported applying cyclic voltammetry. Reduction of complex 1 in CO saturated solutions prevents the possible release of CO from the dianion 12？, while the latter reacts with additional CO forming a spectroscopically uncharacterized product P1. This product undergoes a reversible redox process at E 1/2 = ？0.70 V (0.2 V？s ？1). In this report, the structure of the neutral complex 1, isomers of dianionic form of 1, and P1 are described applying DFT computations. Furthermore, we propose reaction pathways for H 2 production on the basis of the cyclic voltammetry of complex 1 in presence of the strong acid CF 3SO 3H. View Full-Tex