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Escalas de reactividad cuantitativa para la química dinámica covalente y de sistemas

Yuntao Zhou¹, Lijie Li^1,2, Hebo Ye¹

¹State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences , Fuzhou, Fujian 350002, PR China.

Journal of the American Chemical Society

|December 15, 2015

Resumen

Los científicos desarrollaron escalas de reactividad cuantitativa para la química covalente dinámica (DCC) para predecir el equilibrio de reacción. Estas escalas, basadas en reacciones de imina, ofrecen nuevas herramientas para el diseño de ensamblaje molecular y la catálisis.

Área de la Ciencia:

Química covalente dinámica (DCC)
Ciencias de los materiales
Química orgánica

Sus antecedentes:

La química covalente dinámica (DCC) es crucial para crear ensamblajes moleculares y sistemas complejos.
Las reacciones covalentes dinámicas basadas en iminas (DCR) son ampliamente utilizadas, pero carecen de escalas de reactividad cuantitativas.
El control del equilibrio en los DCR es esencial para la síntesis y el diseño predecible de los materiales.

Objetivo del estudio:

Desarrollar las primeras escalas cuantitativas de reactividad para predecir el equilibrio de las reacciones covalentes dinámicas (DCR).
Establecer un marco unificado para la evaluación y el modelado de los DCR.
Proporcionar herramientas para el descubrimiento de DCR, la bioconjugación y la catálisis.

Principales métodos:

Se investigaron las DCR entre las iminas aromáticas y varios mononucleófilos O, N y S.
Se analizaron los efectos de los sustituyentes (grupos donantes de electrones y grupos recolectores de electrones) sobre la estabilidad de las iminas y la formación de adyuctos.
Se ha desarrollado y validado una escala cuantitativa de reactividad basada en parámetros de nucleofilia y electrofilia.

Principales resultados:

Escalas de reactividad cuantitativa establecidas que correlacionan y predicen el equilibrio DCR.
Se ha demostrado que los efectos de los sustituyentes en las iminas aromáticas influyen en el equilibrio a través de la resonancia quinoidal o el enlace de hidrógeno intramolecular.
Se observó un comportamiento no lineal único de Hammett con aminas secundarias cíclicas, un hallazgo novedoso en sistemas controlados termodinámicamente.
Parámetros desarrollados de nucleofilicidad (R(N), S(N)) y electrofilicidad (R(E)) para los DCR.

Conclusiones:

Las escalas de reactividad cuantitativa propuestas proporcionan una herramienta general y útil para evaluar y modelar los DCR.
Los parámetros desarrollados son complementarios a los parámetros cinéticos existentes y son aplicables al descubrimiento de DCR, la bioconjugación y la catálisis.
Este trabajo representa un avance significativo en la comprensión cuantitativa y la aplicación de la química covalente dinámica.

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