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Nuclear resonance vibrational spectroscopic and computational study of high-valent diiron complexes relevant to enzyme intermediates.


ABSTRACT: High-valent intermediates of binuclear nonheme iron enzymes are structurally unknown despite their importance for understanding enzyme reactivity. Nuclear resonance vibrational spectroscopy combined with density functional theory calculations has been applied to structurally well-characterized high-valent mono- and di-oxo bridged binuclear Fe model complexes. Low-frequency vibrational modes of these high-valent diiron complexes involving Fe motion have been observed and assigned. These are independent of Fe oxidation state and show a strong dependence on spin state. It is important to note that they are sensitive to the nature of the Fe2 core bridges and provide the basis for interpreting parallel nuclear resonance vibrational spectroscopy data on the high-valent oxo intermediates in the binuclear nonheme iron enzymes.

SUBMITTER: Park K 

PROVIDER: S-EPMC3631696 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

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Nuclear resonance vibrational spectroscopic and computational study of high-valent diiron complexes relevant to enzyme intermediates.

Park Kiyoung K   Bell Caleb B CB   Liu Lei V LV   Wang Dong D   Xue Genqiang G   Kwak Yeonju Y   Wong Shaun D SD   Light Kenneth M KM   Zhao Jiyong J   Alp E Ercan EE   Yoda Yoshitaka Y   Saito Makina M   Kobayashi Yasuhiro Y   Ohta Takehiro T   Seto Makoto M   Que Lawrence L   Solomon Edward I EI  

Proceedings of the National Academy of Sciences of the United States of America 20130401 16


High-valent intermediates of binuclear nonheme iron enzymes are structurally unknown despite their importance for understanding enzyme reactivity. Nuclear resonance vibrational spectroscopy combined with density functional theory calculations has been applied to structurally well-characterized high-valent mono- and di-oxo bridged binuclear Fe model complexes. Low-frequency vibrational modes of these high-valent diiron complexes involving Fe motion have been observed and assigned. These are indep  ...[more]

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