Alwaaly A

Dance I

Henderson RA

Density functional calculations show that Fe-S clusters undergo unexpected large structural changes when protonated at S. Protonation of prototypical cubanoid [Fe4S4X4](2-) to [Fe4S3(SH)X-4](-) (X = CI, SR, OR) results in formation of doubly-bridging SH, severance of one Fe-S bond, and creation of a three-coordinate Fe. These findings explain previously enigmatic results concerning the reactivity of these clusters, including the rates of protonation, pKa data, and the kinetics of acid-catalysed ligand substitution

Unexpected explanation for the enigmatic acid-catalysed reactivity of [Fe<sub>4</sub>S<sub>4</sub>X<sub>4</sub>]<sup>2-</sup> clusters

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