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Estudios computacionales y experimentales sobre los efectos de la planaridad del monómero en la formación de un marco
Christina M Thompson1, Gino Occhialini1, Gregory T McCandless1
1Department of Chemistry and Biochemistry, University of Texas at Dallas , 800 West Campbell Road, Richardson, Texas 75080, United States.
Journal of the American Chemical Society
|July 12, 2017
Resumen
La estructura monomérica dicta las propiedades de las nuevas estructuras orgánicas covalentes (COF) y polímeros (COP) a base de fluoranteno. Pequeños cambios estructurales alteran significativamente el tamaño de los poros, la superficie y la luminiscencia, lo que afecta a las aplicaciones del material.
Área de la Ciencia:
- Ciencias de los materiales
- Química de los polímeros
- Nanotecnología
Sus antecedentes:
- Las estructuras orgánicas covalentes (COF) y los polímeros (COP) son materiales porosos avanzados con propiedades sintonizables.
- Los monómeros que contienen fluoranteno ofrecen características electrónicas y estructurales únicas para el diseño de materiales.
Objetivo del estudio:
- Síntesis y caracterización de nuevos COF y COP basados en ésteres de boronato utilizando monómeros que contienen fluoranteno.
- Investigar las relaciones estructura-propiedad influenciadas por el diseño de monómeros en estos materiales.
- Explorar el impacto de las variaciones estructurales en la porosidad, la superficie y la luminiscencia.
Principales métodos:
- Síntesis de monómeros que contienen fluoranteno mediante una estrategia divergente.
- Formación de COF y COP utilizando hexahidroxitrifenileno.
- Caracterización de las propiedades del material, incluida la cristalinidad, la superficie y la estructura de los poros.
- Simulaciones de dinámica molecular para elucidar los mecanismos de apilamiento de capas.
Principales resultados:
- Síntesis exitosa de un nuevo COF basado en ésteres de boronato y dos nuevos COP.
- Correlación demostrada entre la estructura monomérica y la morfología del material (COF ordenado vs. COP amorfo).
- Se observaron variaciones significativas en el tamaño de los poros (de microporosos a mesoporosos) y en la superficie (5001200 m2/g) en función de la estructura del monómero.
- Se observaron propiedades de luminiscencia afinadas debido a modificaciones estructurales.
Conclusiones:
- La estructura monomérica es un determinante crítico de las propiedades COF/COP, incluida la porosidad y el área superficial.
- La variación estructural sistemática de los monómeros de fluoranteno permite un control preciso de las características del material.
- Las simulaciones de dinámica molecular proporcionan información a nivel atómico sobre las relaciones estructura-propiedad en estos materiales.
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