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Elección del número de coordinación en complejos d10 de metales del grupo 11
M Angels Carvajal1, Juan J Novoa, Santiago Alvarez
1Centre Especial de Recerca en Química Teòrica, Parc Científic de Barcelona, Av. Baldiri Reixach 10-12, 08028 Barcelona, Spain.
Journal of the American Chemical Society
|February 5, 2004
Resumen
Los cálculos funcionales de densidad revelan que los complejos de oro forman predominantemente estructuras no coordinadas debido a una mayor energía de deformación. Los complejos de cobre y plata muestran una preferencia por la tri- y tetracoordinación, que difiere significativamente del oro.
Área de la Ciencia:
- Química Inorgánica La Química Inorgánica es la química inorgánica.
- Química computacional es la química computacional.
- Coordinación Química de la Coordinación
Sus antecedentes:
- Los metales del grupo 11 (cobre, plata, oro) exhiben diversos comportamientos de coordinación en sus iones d10).
- Comprender las preferencias de coordinación es crucial para predecir la estabilidad y la reactividad complejas.
Objetivo del estudio:
- Analizar teóricamente los factores que rigen la distribución de la di-, tri- y tetracoordinación en los complejos metálicos del grupo 11.
- Esclarecer las contribuciones energéticas que influyen en las preferencias de coordinación en los complejos de cobre, plata y oro.
Principales métodos:
- Se emplearon cálculos funcionales de densidad en más de 150 complejos de modelos.
- El análisis se centró en las reacciones de asociación de ligandos, teniendo en cuenta las energías de interacción y deformación.
Principales resultados:
- La energía de asociación de ligando está determinada principalmente por la interacción metal-ligando y las energías de deformación de la esfera de coordinación.
- Los complejos de oro exhiben energías de deformación significativamente más altas, lo que favorece la descoordinación.
- Los complejos de cobre y plata muestran energías de deformación más bajas, lo que lleva a una prevalencia de tri- y tetracoordinación.
Conclusiones:
- La energía de deformación es un factor clave que diferencia las preferencias de coordinación entre los complejos Cu (I), Ag (I) y Au (I).
- El análisis teórico explica con precisión las tendencias experimentales observadas en los números de coordinación para los metales del Grupo 11.
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