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