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Polímeros de coordinación radical de porfirina y tiazil de cobalto: hacia la electrónica orgánica metálica
Delia A Haynes1, Laura J van Laeren1, Orde Q Munro2
1Department of Chemistry and Polymer Science, Stellenbosch University , Private Bag X1, Matieland 7602, South Africa.
Journal of the American Chemical Society
|September 20, 2017
Resumen
Este estudio detalla un nuevo polímero de coordinación unidimensional (CP) formado a partir de tetrafenilporfirina de cobalto y un radical py-DTDA. El CP exhibe una transferencia de electrones fraccionada y una estructura híbrida de resonancia única, lo que sugiere el potencial para dispositivos electrónicos.
Área de la Ciencia:
- Química de coordinación
- Ciencias de los materiales
- Productos electrónicos orgánicos
Sus antecedentes:
- Los polímeros de coordinación (CP) ofrecen propiedades electrónicas sintonizables.
- La combinación de iones metálicos y radicales orgánicos presenta oportunidades para nuevos materiales electrónicos.
- La tetrafenilporfirina de cobalto (Co(TPP)) y los radicales py-DTDA son componentes conocidos en la investigación de materiales.
Objetivo del estudio:
- Para sintetizar y caracterizar un nuevo polímero de coordinación unidimensional (CP 3) utilizando Co(TPP) y py-DTDA.
- Investigar la estructura electrónica y las características de unión de la CP resultante.
- Explorar las aplicaciones potenciales de este CP en dispositivos electrónicos.
Principales métodos:
- Síntesis de un polímero de coordinación unidimensional (CP 3) a partir de S=1/2 Co(TPP) y S=1/2 4-(4'-piridil) -1,2,3,5-ditidiazolilo (py-DTDA) radical.
- Cristalografía de rayos X y análisis espectroscópico para determinar las propiedades estructurales y electrónicas.
- Cálculos de la Teoría Funcional de Densidad (DFT) para modelar los estados electrónicos y la estructura de la banda.
Principales resultados:
- Se sintetizó con éxito un nuevo polímero de coordinación unidimensional (CP 3), con un enlace S-S inusualmente largo.
- El enlace implica estados redox no enteros, formulados como [Co(TPP) 0.5+ y py-DTDA0.5-.
- Los cálculos de DFT revelaron transferencia de carga de metal a ligando (MLCT) y una brecha de banda de 0,669 ((6) eV para oligómeros de longitud suficiente.
- Las diferentes condiciones del disolvente dieron lugar a especies distintas: un adducto diamagnético unido a S (3a), un complejo diamagnético unido a N (3b) y un complejo púrpura de Co (III) en DMSO.
Conclusiones:
- El CP sintetizado exhibe propiedades electrónicas únicas debido a la transferencia fraccionaria de electrones y el enlace híbrido de resonancia.
- El material es prometedor para aplicaciones en dispositivos electrónicos, apoyado por su estructura de banda calculada y densidad de estados.
- El estudio pone de relieve la versatilidad de Co ((TPP) y py-DTDA en la creación de polímeros de coordinación funcional.
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