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Los complejos de carbono como análogos sintonizables electrónica y estéricamente del monóxido de carbono en la
Andreas Krapp1, Gernot Frenking
1Philipps-Universität Marburg, Fachbereich Chemie, Hans-Meerwein-Strasse, D-35032 Marburg, Germany.
Journal of the American Chemical Society
|December 4, 2008
Resumen
Los complejos de carbono de metales de transición exhiben propiedades de unión y donante-aceptante similares al monóxido de carbono (CO). Estos complejos metal-carbono pueden considerarse análogos sintonizables de CO, con potencial para sintetizar nuevos aductos y complejos homolepticos.
Área de la Ciencia:
- Química computacional es la química computacional.
- Química organometálica de las sustancias orgánicas.
- La química de la coordinación es química de la coordinación.
Sus antecedentes:
- Los complejos de carbono de metales de transición son de interés debido a su unión única.
- Comprender sus propiedades de ligando es crucial para diseñar nuevos catalizadores y materiales.
Objetivo del estudio:
- Para investigar las propiedades electrónicas y de unión de los complejos de carbono de metales de transición.
- Para comparar el comportamiento de ligando de los complejos metálicos de carbono con el monóxido de carbono (CO).
- Explorar el potencial de síntesis de nuevos aductos y complejos metálicos de carbono.
Principales métodos:
- Cálculos de la Teoría Funcional de Densidad (DFT) utilizando el funcional BP86.
- Cálculos de clúster acoplado ab initio con excitaciones simples, dobles y triples perturbadoras (CCSD ((T)).
- Métodos de partición de carga y energía para el análisis de enlace.
Principales resultados:
- Los complejos de carbono metálico muestran fuerzas de enlace y propiedades donante-aceptor comparables a las del CO.
- Los complejos de carbono a base de porfirina (10MC) exhiben una unión más fuerte y capacidades de aceptor pi ligeramente mejoradas en comparación con otros complejos de carbono metálico.
- Los complejos de carbono metálico son pi-aceptores ligeramente más débiles que el CO, lo que lleva a enlaces potencialmente más débiles en ciertos complejos donante-aceptor.
Conclusiones:
- Los complejos metálicos de carbono sirven como análogos sintonizables electrónicamente del monóxido de carbono.
- El estudio sugiere la viabilidad de sintetizar adutos con múltiples ligandos de carbono y complejos homolepticos de carbono metálico.
- Las energías de enlace calculadas indican que los complejos de carbono pueden formar enlaces más fuertes que el CO con metales de transición d10.
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