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Nuclear Resonance Vibrational Spectroscopy and DFT study of Peroxo-Bridged Biferric Complexes: Structural Insight into Peroxo Intermediates of Binuclear Non-heme Iron Enzymes


  • Use of the synchrotron radiation at the BL09XU of SPring-8 was approved by JASRI (proposal no. 2010B1569 and 2011A1326). Financial support for this research was provided by an NSF Biochemistry Program Grant (MCB-0919027 to E.I.S.), Grants-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology of Japan (22350027 to M. Suzuki and 23550071 to H.F.), and CREST, JST (to M. Seto).


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Low-frequency vibrational modes of peroxo-bridged high-spin biferric complexes have been observed using nuclear resonance vibrational spectroscopy (NRVS; see picture, PVDOS=partial vibrational density-of-states) and assigned using DFT calculations. Correlations between the spectral features and the structure of peroxo-bridged cores form a basis for structural elucidation of enzyme–peroxo intermediates.

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