Abstract
AbstractSingle‐electron oxidation of a diiron‐sulfur complex [Cp*Fe(μ‐bdt)FeCp*] (1, Cp*=η5‐C5Me5; bdt=benzene‐1,2‐dithiolate) to [Cp*Fe(μ‐bdt)FeCp*]+ (2) has been experimentally conducted. The bdt ligand with redox‐active character has been computationally proposed to be a dianion (bdt2−) rather than previously proposed monoanion (bdt·−) radical in 1 though it has un‐equidistant aromatic CC bond lengths. The ground state of 1 is predicted to be two low‐spin ferrous ions (SFe=0) and 2 has a medium‐spin ferric ion (SFe=1/2) and a low‐spin ferrous center (SFe=0), and the oxidation of 1 to 2 is calculated to be a single‐metal‐based process. Both complexes have no significant antiferromagnetic coupling character.
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