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Angew Chem Int Ed Engl. 2018 Jul 20;57(30):9367-9371. doi: 10.1002/anie.201804601. Epub 2018 Jun 25.

High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT.

Author information

1
Institut für Chemie, TU Berlin, 10623, Berlin, Germany.
2
Department of Chemistry, University of California, Davis, CA, 95616, USA.
3
Current Address: Department of Chemistry, Stanford University, Stanford, CA, 94305, USA.
4
Department of Chemistry, Yale University, New Haven, CT, 06520, USA.

Abstract

High-spin iron species with bridging hydrides have been detected in species trapped during nitrogenase catalysis, but there are few general methods of evaluating Fe-H bonds in high-spin multinuclear iron systems. An 57 Fe nuclear resonance vibrational spectroscopy (NRVS) study on an Fe(μ-H)2 Fe model complex reveals Fe-H stretching vibrations for bridging hydrides at frequencies greater than 1200 cm-1 . These isotope-sensitive vibrational bands are not evident in infrared (IR) spectra, showing the power of NRVS for identifying hydrides in this high-spin iron system. Complementary density functional theory (DFT) calculations elucidate the normal modes of the rhomboidal iron hydride core.

KEYWORDS:

density functional theory; iron hydrides; nitrogenases; nuclear resonance vibrational spectroscopy

PMID:
29847703
PMCID:
PMC6098820
[Available on 2019-07-20]
DOI:
10.1002/anie.201804601

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