A combined NRVS and DFT study of Fe(IV)=O model complexes: a diagnostic method for the elucidation of non-heme iron enzyme intermediates

Angew Chem Int Ed Engl. 2008;47(47):9071-4. doi: 10.1002/anie.200803740.

Abstract

FeIV=O biomimetic model complexes have been characterized using nuclear vibrational resonance spectroscopy (NRVS). Features and systematic trends in the low energy region reflect equatorial and axial bonding differences that relate to differences in reactivity. These trends have been computationally extended to predict the spectra of putative FeIV=O intermediates in non-heme iron enzymes and show the utility of the NRVS method for structural insight.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Enzymes / chemistry*
  • Fourier Analysis
  • Heme / chemistry*
  • Iron / chemistry*
  • Models, Chemical
  • Nonheme Iron Proteins / chemistry*
  • Nuclear Magnetic Resonance, Biomolecular / methods*
  • Vibration

Substances

  • Enzymes
  • Nonheme Iron Proteins
  • ferryl iron
  • Heme
  • Iron