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Covalencia impulsada por la degeneración energética en el enlace de actinuros
Jing Su1, Enrique R Batista1, Kevin S Boland1
1Los Alamos National Laboratory , P.O. Box 1663, Los Alamos , New Mexico 87545 , United States.
Journal of the American Chemical Society
|December 13, 2018
Resumen
El enlace actinídeo revela una mezcla orbital significativa en los compuestos AnCl62. La covalencia aumenta con la contribución orbital 5f en toda la serie de actinidos, lo que afecta la comprensión de los enlaces químicos.
Área de la Ciencia:
- Química de las actinidas
- Química inorgánica
- Química computacional
Sus antecedentes:
- Comprender el enlace químico en los elementos actínidos es crucial.
- La covalencia de las actinidas influye en sus propiedades químicas y su reactividad.
Objetivo del estudio:
- Evaluación cuantitativa de la covalencia An-Cl en los complejos AnCl62.
- Para investigar el papel de los orbitales 5f y 6d en la unión de los actinuros.
Principales métodos:
- Espectroscopia de absorción de rayos X de la línea K.
- Cálculos de la teoría funcional de la densidad relativista.
Principales resultados:
- Se observó una mezcla significativa entre los orbitales Cl 3p y An IV 5f/6d.
- Los orbitales 6d mostraron un enlace covalente más pronunciado que los orbitales 5f.
- La mezcla orbital de An-Cl cambió a través de la serie de actínidos (de Th a Pu).
Conclusiones:
- La covalencia del actinido 6d orbital disminuye de Th a Pu.
- La covalencia del actinido 5f-orbital aumenta en toda la serie.
- Este estudio proporciona información cuantitativa sobre la naturaleza de los enlaces actínidos.
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