Inner-sphere reorganization energy of iron-sulfur clusters studied with theoretical methods
Models of several types of iron-sulfur clusters (e.g., Fe4S4(SCH3)42-/3-/4-) have been studied with the density functional B3LYP method and medium-sized basis sets. In a vacuum, the inner-sphere reorganization energies are 40, 76, 40, 62, 43, and 42 kJ/mol for the rubredoxin, [2Fe-2S] ferredoxin, Rieske, [4Fe-4S] ferredoxin, high-potential iron protein, and desulfoferrodoxin models, respectively.