Oxidation of diiron and triiron sulfurdithiolato complexes: mimics for the active site of [FeFe]-hydrogenase

Chem Biodivers. 2008 Oct;5(10):2023-2041. doi: 10.1002/cbdv.200890185.

Abstract

The oxidation of the hexacarbonyl(1,3-dithiolato-S,S')diiron complexes 4a-4c with varying amounts of dimethyldioxirane (DMD) was systematically studied. The chemoselectivity of the oxidation products depended upon the substituent R (R=H, Me, 1/2 (CH2)(5)). For R=H, four oxidation products, 6a-6d, have been obtained. In the case of R=Me, three products, 7a-7c, were formed, and for R=1/2 (CH2)(5), only complex 8 was observed. These observations are due to steric and electronic effects caused by the substituent R. Additionally, oxidation of the triiron complex 5 with DMD was performed to yield the products 9a and 9b. X-Ray diffraction analyses were performed for 6a-6d, 7a, and 7c, as well as for 9a and 9b. The electronic properties were determined by density-functional theory (DFT) calculations.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Crystallography, X-Ray
  • Hydrogenase / chemistry*
  • Iron Compounds* / chemical synthesis
  • Iron Compounds* / chemistry
  • Magnetic Resonance Spectroscopy
  • Models, Chemical*
  • Models, Molecular
  • Molecular Structure
  • Oxidation-Reduction
  • Sulfur Compounds* / chemical synthesis
  • Sulfur Compounds* / chemistry

Substances

  • Iron Compounds
  • Sulfur Compounds
  • Hydrogenase