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Mizoroki-Heck Cross-coupling Reactions Catalyzed by Dichloro{bis[1,1',1''-(phosphinetriyl)tripiperidine]}palladium Under Mild Reaction Conditions
Published on: March 20, 2014
La transferencia de arilo entre los centros Pd(II) o los intermediarios Pd(IV) en las reacciones dominó catalizadas
Diego J Cárdenas1, Belén Martín-Matute, Antonio M Echavarren
1Departamento de Química Organica, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain. diego.cardenas@uam.es
Journal of the American Chemical Society
|April 13, 2006
Resumen
Este estudio utilizó métodos computacionales para explorar las reacciones de dominó catalizadas por el paladio. Los resultados indican que los complejos de paladio (II), no los intermediarios de paladio (IV), son clave en la formación de nuevos enlaces carbono-carbono.
Área de la Ciencia:
- Química organometálica Química orgánica de los metales.
- La catálisis de la catálisis.
- Química computacional es la química computacional.
Sus antecedentes:
- Las reacciones catalizadas por el paladio son cruciales para la formación de enlaces carbono-carbono.
- Comprender los mecanismos de reacción es vital para el diseño y la optimización del catalizador.
Objetivo del estudio:
- Para dilucidar el mecanismo de las reacciones dominó catalizadas por Pd que forman enlaces C(sp2) -C(sp2).
- Para comparar la viabilidad de dos vías de reacción propuestas.
Principales métodos:
- Se emplearon cálculos de la Teoría Funcional de Densidad (DFT).
- Se estudiaron modelos de complejos con ligandos de fosfina (PH3) y agua (H2O).
- También se investigaron ligandos auxiliares alternativos (formamida) y haluro de arilo/alquenilo (iodobenzeno, iodoetileno).
Principales resultados:
- La adición oxidativa de iodoetileno a los precursores Pd(0) es más favorable que a los Pd(II) paladaciclos.
- Las reacciones de transmetalización entre los complejos Pd (II) son fáciles.
- Se observaron tendencias similares con el iodobenzeno y los ligandos de la formamida.
Conclusiones:
- Se prefieren los intermediarios de paladio (II) y las vías de transmesación.
- Es poco probable que los intermediarios de paladio (IV) estén involucrados en estas reacciones dominó específicas.
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