| Comparative Reactivity of Ferric-Superoxo and Ferryl-Oxo Species in Heme and non-Heme Complexes. | |
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MedLine Citation:
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PMID: 22047171 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Ferryl-oxo species have been recognized as a key oxidant in many heme and non-heme enzymes. Recently, less-characterized ferric-superoxo species have been found or suggested to be another electrophilic oxidant. Reactivity of several vital ferryl-oxo and ferric-superoxo model complexes was examined by DFT calculations. The reactivity is found to correlate well with thermodynamic driving force, and can in-crease with higher electrophilicity of the oxidant. The reactiv-ity of the ferric-superoxo oxidants generally is not "superior" to the ferryl-oxo ones. Compared to the high-spin non-heme ferric-superoxo, the lower reactivity of the low-spin heme ferric-superoxo, seldom utilized in nature, can be attributed to the lower electrophilicity and more pronounced quenching of anti-ferromagnetic coupling between the ferric and the super-oxo part. The present comparison should shed some light on the mechanistic strategies in heme and non-heme enzymes and provide clues to rational design of ferric-superoxo oxidants. |
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Authors:
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Lung Wa Chung; Xin Li; Hajime Hirao; Keiji Morokuma |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-11-2 |
Journal Detail:
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Title: Journal of the American Chemical Society Volume: - ISSN: 1520-5126 ISO Abbreviation: - Publication Date: 2011 Nov |
Date Detail:
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Created Date: 2011-11-3 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 7503056 Medline TA: J Am Chem Soc Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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