Paramagnetic bridging hydrides of relevance to catalytic hydrogen evolution at metallosulfur centers

J Am Chem Soc. 2011 Nov 23;133(46):18606-9. doi: 10.1021/ja2087536. Epub 2011 Nov 2.

Abstract

Paramagnetic hydrides are likely intermediates in hydrogen-evolving enzymic and molecular systems. Herein we report the first spectroscopic characterization of well-defined paramagnetic bridging hydrides. Time-resolved FTIR spectroelectrochemical experiments on a subsecond time scale revealed that single-electron transfer to the μ-hydride di-iron dithiolate complex 1 generates a 37-electron valence-delocalized species with no gross structural reorganization of the coordination sphere. DFT calculations support and (1)H and (2)H EPR measurements confirmed the formation an S = ½ paramagnetic complex (g = 2.0066) in which the unpaired spin density is essentially symmetrically distributed over the two iron atoms with strong hyperfine coupling to the bridging hydride (A(iso) = -75.8 MHz).

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Catalysis
  • Hydrogen / chemistry*
  • Iron / chemistry*
  • Magnetics*
  • Models, Molecular
  • Molecular Structure
  • Organometallic Compounds / chemistry*
  • Quantum Theory*
  • Spectroscopy, Fourier Transform Infrared
  • Sulfur / chemistry*

Substances

  • Organometallic Compounds
  • Sulfur
  • Hydrogen
  • Iron