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Transporte eficiente de carga intermolecular en dímeros de piridinio apilados utilizando complejos supramoleculares

Hao Yu, Jialing Li¹, Songsong Li

¹Joint Center for Energy Storage Research, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, Illinois 60439, United States.

Journal of the American Chemical Society

|February 11, 2022

Resumen

El ensamblaje supramolecular utilizando huéspedes de cucurbita[8]uril permite el transporte eficiente de carga intermolecular en dímeros de piridinio. Esta dimerización facilitada por el huésped mantiene una alta conductividad molecular, avanzando las aplicaciones de almacenamiento de energía.

Área de la Ciencia:

Química supramolecular
La electrónica molecular
Materiales orgánicos

Sus antecedentes:

El transporte de carga intermolecular en moléculas conjugadas π es crucial para los procesos redox biológicos y el almacenamiento de energía.
El control del transporte de carga a nivel molecular es clave para el desarrollo de dispositivos electrónicos avanzados.

Objetivo del estudio:

Investigar el efecto del ensamblaje supramolecular en el transporte de carga intermolecular.
Explorar el papel de los huéspedes sintéticos en la facilitación de la dimerización molecular y el transporte de carga.

Principales métodos:

Formación de complejos homoternarios entre las moléculas de piridinium y cucurbit[8]uril (CB[8]).
Caracterización de las propiedades de transporte de carga mediante la técnica de unión de ruptura de microscopio de túnel de barrido (STM-BJ).
Modelado molecular utilizando la teoría funcional de densidad (DFT) para comprender los efectos estructurales y electrónicos.

Principales resultados:

Los dímeros de piridinio formados dentro de la cavidad CB [8] exhiben un eficiente transporte de carga intermolecular.
La conductividad molecular de los dímeros de piridinio es comparable a las moléculas individuales, a pesar de las vías más largas.
Los cálculos de DFT revelan la planarización de las moléculas de piridinium y los grandes acoplamientos intermoleculares LUMO-LUMO en dímeros.

Conclusiones:

El ensamblaje supramolecular proporciona una estrategia para controlar el transporte de carga intermolecular en sistemas apilados en π.
La química huésped-huésped puede promover efectivamente la dimerización molecular y mejorar las propiedades de transporte de carga.
Este enfoque es prometedor para aplicaciones en electrónica molecular y almacenamiento de energía.

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