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The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Sigma complejos silano catiónicos de rutenio con relevancia para la catálisis
Dmitry V Gutsulyak1, Sergei F Vyboishchikov, Georgii I Nikonov
1Chemistry Department, Brock University, 500 Glenridge Avenue, St. Catharines, Ontario L2S 3A1, Canada.
Journal of the American Chemical Society
|April 13, 2010
Resumen
Este estudio revela que la hidrosilación de carbonilos incluye intermediarios silanos catiónicos. Los cálculos de la Teoría Funcional de Densidad (DFT) muestran que estos intermediarios facilitan la abstracción de cationes de silicio durante la catálisis.
Área de la Ciencia:
- Química organometálica Química orgánica de los metales.
- La catálisis de la catálisis.
- Química computacional es la química computacional.
Sus antecedentes:
- La hidrosilación es una reacción clave en la síntesis orgánica.
- La comprensión de los mecanismos de reacción es crucial para el diseño de catalizadores.
- Se proponen intermedios de silano catiónico en transformaciones relacionadas.
Objetivo del estudio:
- Para dilucidar el mecanismo de hidrosilación de carbonilos catalizados por el compuesto 2.
- Para investigar el papel de los complejos sigma silano catiónicos (4) en el ciclo catalítico.
- Para estudiar computacionalmente la abstracción nucleofílica del catión silicio.
Principales métodos:
- Se emplearon cálculos de la Teoría Funcional de Densidad (DFT).
- Se analizó la vía de reacción que involucra el intermedio 4.
- Se caracterizaron los estados de transición y los intermedios.
Principales resultados:
- La hidrosilación de carbonilos catalizados por 2 procede a través de complejos sigma de silano catiónico (4).
- Estos intermedios (4) se someten a la abstracción nucleofílica del catión silicio.
- Los cálculos de DFT confirmaron la viabilidad de esta vía mecanicista.
Conclusiones:
- El mecanismo propuesto que involucra complejos sigma de silano catiónico está respaldado por evidencia computacional.
- Este hallazgo proporciona información sobre la actividad catalítica del compuesto 2.
- El estudio contribuye a la comprensión de los mecanismos de hidrosilación.
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