Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 57, Issue 30, Pages 9367-9371Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201804601
Keywords
density functional theory; iron hydrides; nitrogenases; nuclear resonance vibrational spectroscopy
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Funding
- NIH [GM-116463, GM-65313, GM-65440]
- DFG [EXC 314]
- Alexander von Humboldt Foundation
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM065440, R01GM065313, F31GM116463] Funding Source: NIH RePORTER
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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 Fe-57 nuclear resonance vibrational spectroscopy (NRVS) study on an Fe(-H)(2)Fe model complex reveals Fe-H stretching vibrations for bridging hydrides at frequencies greater than 1200cm(-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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