N-H⋯S hydrogen bonds in a ferredoxin model

Marc A. Walters, Cara L. Roche, Arnold L. Rheingold, Scott W. Kassel

Research output: Contribution to journalArticlepeer-review


The Fe 4S 4 complex {(CH 3) 3NCH 2CONH 2} 2[Fe 4S 4(BuS) 4] (1) was synthesized to replicate the ferredoxin active site with a subset of its N-H⋯S hydrogen bonds. The two cationic counterions mimic the polypeptide backbone of ferredoxin (Fd) as amide hydrogen-bond donors to sulfur atoms of the iron-sulfur cluster. X-ray crystallographic data show that the organic sulfur (S y) of one tertbutylthiolate ligand and one inorganic sulfur of the cluster core serve as N-H⋯S hydrogen-bond acceptors. The cluster core of complex 1 is tetragonally elongated in contrast to that of Fd, which is tetragonally compressed. This is the first observation of an elongated [Fe 4S 4] 2+ cluster core. Additionally, this is the first synthetic Fd model in which N-H⋯S hydrogen bonding to a cluster has been achieved.

Original languageEnglish (US)
Pages (from-to)3777-3779
Number of pages3
JournalInorganic Chemistry
Issue number11
StatePublished - May 30 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry


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