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Activación del uranyl en fase gaseosa: formación de un complejo de nitrosilo de uranio a partir del azido de uranyl

Yu Gong¹, Wibe A de Jong¹, John K Gibson¹

¹†Chemical Sciences Division, ‡Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Journal of the American Chemical Society

|April 24, 2015

Resumen

Los investigadores activaron el enlace uranyl oxo en UO2 (((N3) Cl2 (((-) utilizando la disociación inducida por colisión. Este proceso produjo UO ((NO) Cl2 ((-), lo que demuestra una nueva vía para la química y la activación del uranyl.

Área de la Ciencia:

Química Inorgánica La Química Inorgánica es la química inorgánica.
Espectrometría de masas por espectrometría de masas.
Química computacional es la química computacional.

Sus antecedentes:

El ion uranyl (UO2(2+)) presenta un enlace oxo típicamente no reactivo.
Comprender la reactividad del uranyl es crucial para los ciclos de combustible nuclear y la remediación ambiental.

Objetivo del estudio:

Para investigar la activación del enlace uranyl oxo en un complejo de fase gaseosa.
Caracterizar los productos y los mecanismos de activación de los enlaces oxo-uranil.

Principales métodos:

Ionización por electrospray (ESI) para generar el complejo de uranilo en fase gaseosa UO2 (((N3) Cl2 (((-).
La disociación inducida por colisión (CID) en un espectrómetro de masas de trampa de iones cuádrupolo para inducir la fragmentación.
Computaciones de la teoría funcional de la densidad (DFT) para predecir la estructura compleja, la unión y la energética de reacción.

Principales resultados:

La disociación inducida por la colisión de UO2 ((N3) Cl2 ((-) activó con éxito el enlace uraniloxo, formando UO ((NO) Cl2 ((-) y N2.
Los cálculos de DFT predijeron una simetría no plana de Cs y un estado fundamental singular para el producto UO(NO) Cl2(-).
Se calculó que el proceso de activación era endotérmico (169 kJ/mol), lo que indica una ventaja energética en comparación con otras vías.

Conclusiones:

El estudio demuestra un nuevo método para activar el enlace uranyl oxo en la fase gaseosa.
El complejo UO ((NO) Cl2 ((-) presenta una fracción de NO unida lateralmente, lo que sugiere un estado de oxidación formal de U ((VI)).
Los hallazgos proporcionan información sobre la reactividad fundamental de los complejos de uranyl.

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