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Unexpected explanation for the enigmatic acid-catalysed reactivity of [Fe4S4X4]2- clusters

Lookup NU author(s): Ahmed Alwaaly, Professor Richard Henderson

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Abstract

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.

Publication metadata

Author(s): Alwaaly A, Dance I, Henderson RA

Publication type: Article

Publication status: Published

Journal: Chemical Communications

Year: 2014

Volume: 50

Issue: 37

Pages: 4799-4802

Print publication date: 10/03/2014

ISSN (print): 1359-7345

ISSN (electronic): 1364-548X

Publisher: Royal Society of Chemistry

URL: http://dx.doi.org/10.1039/c4cc00922c

DOI: 10.1039/c4cc00922c

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