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De estático a dinámico: la densidad de electrones de HOMO en el enlace de Biaryl controla el mecanismo de

Maxim V Ivanov¹, Denan Wang¹, Rajendra Rathore¹

¹Department of Chemistry , Marquette University , P.O. Box 1881, Milwaukee , Wisconsin 53201-1881 , United States.

Journal of the American Chemical Society

|March 30, 2018

Resumen

A medida que aumenta el tamaño del cable molecular, la deslocalización del agujero cambia de estática a dinámica. Esta investigación permite diseñar cables moleculares con propiedades redóxicas y ópticas consistentes para una transferencia de carga eficiente.

Área de la Ciencia:

Química orgánica
Ciencias de los materiales
Química Física

Sus antecedentes:

Extender la deslocalización de agujeros en cables moleculares es crucial para las aplicaciones de transferencia de carga.
La influencia del tamaño del cromóforo en los mecanismos de deslocalización de agujeros no se entiende bien.

Objetivo del estudio:

Investigar cómo el aumento del tamaño del cromóforo afecta la deslocalización del agujero en los cables moleculares.
Para aclarar la transición en los mecanismos de distribución de agujeros con el aumento del tamaño del sistema.

Principales métodos:

Utilizó un conjunto modelo de biarilos con tamaños de cromóforos crecientes sistemáticamente.
Empleó las teorías moleculares de Hückel y Marcus-Hush para el análisis.
Investigada la distribución del agujero en estado estacionario y el acoplamiento electrónico.

Principales resultados:

Demostró un cambio en el mecanismo de distribución de agujeros de la deslocalización estática al salto dinámico con el aumento del tamaño del cromóforo.
Se observó un acoplamiento electrónico muy pequeño en el sistema más grande (superbifenilo, HBC2).
Proporcionó análisis teórico utilizando las teorías orbitales moleculares de Hückel y Marcus-Hush.

Conclusiones:

El tamaño del cromóforo dicta el mecanismo de deslocalización del agujero en los cables moleculares.
Los hallazgos facilitan el diseño racional de cables moleculares con propiedades redox/ópticas invariantes en longitud.
Permite el desarrollo de materiales avanzados para la transferencia de carga de largo alcance.

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