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Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase
Published on: December 4, 2017
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La protonación de los modelos de hidrogenasa níquel-hierro procede después de la isomerización en el níquel
Mioy T Huynh1, David Schilter, Sharon Hammes-Schiffer
1Department of Chemistry, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.
Journal of the American Chemical Society
|August 6, 2014
Resumen
La protonación de los ditiolatos de níquel-hierro ocurre inesperadamente en un sitio de hierro, no en el enlace hierro-níquel. Esta vía implica un isómero más básico, no detectado previamente, que afecta a otros complejos y grupos metálicos.
Área de la Ciencia:
- Química organometálica de las sustancias orgánicas.
- Química inorgánica y inorgánica.
- Química computacional es la química computacional.
Sus antecedentes:
- Los ditiolatos de níquel-hierro son importantes en la catálisis.
- Los mecanismos de protonación en complejos metálicos relacionados no se comprenden completamente.
- Estudios anteriores sugirieron que la protonación ocurre en el enlace metal-metal.
Objetivo del estudio:
- Para investigar la vía de protonación de los ditiolatos reducidos de níquel-hierro.
- Para identificar el sitio de la protonación en estos complejos.
- Para explorar el papel de los isómeros en el mecanismo de reacción.
Principales métodos:
- Síntesis y caracterización de series homólogas de complejos de hierro-ditiolato-metal (M=Ni, Pd, Pt).
- Estudios electroquímicos que incluyen protonación y oxidación de un electrón.
- Cálculos de la teoría funcional de la densidad (DFT) para sondear superficies de energía potencial e isómeros.
Principales resultados:
- La protonación del complejo níquel-hierro se produce en el sitio del hierro, formando un isómero Fe ((0) Ni ((II), no el enlace Fe ((I) -Ni ((I).
- Una serie homóloga de complejos con Pd y Pt también se someten a protonación y oxidación, formando hidritos bien caracterizados y especies de valencia mixta.
- Los cálculos de DFT confirman la existencia de un isómero más básico Fe(0) Ni(II) con un sitio Ni plano cuadrado para el complejo níquel-hierro.
Conclusiones:
- La protonación de los tiolatos de NiFe reducidos se produce a través de un isómero Fe ((0) Ni ((II) más básico y no detectado anteriormente.
- Este hallazgo desafía las suposiciones anteriores sobre los sitios de protonación en tales complejos.
- La vía descubierta tiene implicaciones potenciales para la comprensión de la protonación en otros complejos y grupos metálicos.
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