Density functional theoretical study of the structure, bonding and electrochemistry of N2S2 nitrosyl complexes of iron and cobalt

Density functional calculations are used to study the structure, bonding and electrochemical properties of the N2S2 nitrosyl complexes M(NO)(bme-pda) and M(NO)(bme-dach) M = Fe, Co. Calculated structures are in good agreement with experiment. Similarity in reduction potentials for related Fe and Co complexes is explained by the formation of triplet-state reduced Fe complexes.