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¿Las interacciones aerofílicas compiten con los enlaces de hidrógeno? Evidencia experimental y racionalización basada
Antonio Codina1, Eduardo J Fernández, Peter G Jones
1Departamento de Química, Universidad de La Rioja Grupo de Síntesis Química de La Rioja, UA-CSIC, Madre de Dios 51, E-26004 Logroño, Spain.
Journal of the American Chemical Society
|June 6, 2002
Resumen
Los complejos de plata y oro exhiben arreglos estructurales únicos impulsados por las interacciones metal-metal y enlaces de hidrógeno. Los cálculos teóricos revelan que las interacciones oro-oro son más fuertes que las interacciones plata-plata, lo que influye en la estructura molecular.
Área de la Ciencia:
- Coordinación Química de la Coordinación
- Química supramolecular de las moléculas.
- Química computacional es la química computacional.
Sus antecedentes:
- Las interacciones metal-metal y los enlaces de hidrógeno son cruciales para dictar las estructuras de estado sólido de los complejos de coordinación.
- Comprender estas interacciones no covalentes es clave para diseñar nuevos materiales con propiedades específicas.
Objetivo del estudio:
- Para sintetizar y caracterizar complejos de plata (I) y oro (I) con ligandos de fenilo fluorados.
- Para investigar la interacción entre las interacciones metal-metal y enlaces de hidrógeno en estos complejos.
- Para analizar teóricamente la fuerza y la naturaleza de estas interacciones utilizando cálculos ab initio.
Principales métodos:
- Síntesis y análisis por difracción de rayos X monocristalino de complejos de plata (I) y oro (I).
- Cálculos ab initio (niveles de HF y MP2) en sistemas modelo para estudiar las interacciones de enlace de hidrógeno Ag{I}-Ag{I}, Au{I}-Au{I} y N-H...F.
Principales resultados:
- El complejo de plata 1 muestra una estructura de tipo escalera con interacciones Ag(I) -Ag(I) y enlaces de hidrógeno N-H...F.
- El complejo de oro 2 forma dímeros discretos con ambas interacciones Au(I) -Au(I) y enlaces de hidrógeno N-H...F.
- Los cálculos teóricos indican que las interacciones Au (I) -Au (I) son más fuertes que las interacciones Ag (I) -Ag (I).
- La fuerza de los enlaces de hidrógeno N-H...F y los contactos Au(I) -Au(I) son comparables en el complejo de oro.
Conclusiones:
- La coexistencia y la fuerza comparable de las interacciones metal-metal y los enlaces de hidrógeno en los complejos de oro conducen a la competencia y a diversos arreglos estructurales.
- Los hallazgos proporcionan información sobre los factores que rigen el autoensamblaje de los complejos metálicos en estado sólido.
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