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Computational Investigation of [FeFe]-Hydrogenase Models: Characterization of Singly and Doubly Protonated Intermediates and Mechanistic Insights

[Image: see text] The [FeFe]-hydrogenase enzymes catalyze hydrogen oxidation and production efficiently with binuclear Fe metal centers. Recently the bioinspired H(2)-producing model system Fe(2)(adt)(CO)(2)(dppv)(2) (adt=azadithiolate and dppv=diphosphine) was synthesized and studied experimentally...

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Detalles Bibliográficos
Autores principales:	Huynh, Mioy T., Wang, Wenguang, Rauchfuss, Thomas B., Hammes-Schiffer, Sharon
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4186672/ https://www.ncbi.nlm.nih.gov/pubmed/25207842 http://dx.doi.org/10.1021/ic5013523

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