High-Frequency Fe-H Vibrations in a Bridging Hydride Complex Characterized by NRVS and DFT.
Angew Chem Int Ed Engl
; 57(30): 9367-9371, 2018 07 20.
Article
em En
| MEDLINE
| ID: mdl-29847703
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 1200â
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.
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MEDLINE
Assunto principal:
Compostos de Ferro
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Teoria da Densidade Funcional
/
Hidrogênio
/
Ferro
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article