Density Functional and Reduction Potential Calculations of Fe4S4 Clusters

Density functional theory geometry optimizations and reduction potential calculations are reported for all five known oxidation states of [Fe4S4(SCH3)4] n - (n = 0, 1, 2, 3, 4) clusters that form the active sites of iron−sulfur proteins. The geometry-optimized structures tend to be slightly expanded...

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