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Sc2S@C(s) ((10528)-C72: un fullereno endodérrico de sulfuro dimetal con una jaula de regla del pentágono no aislada

Ning Chen¹, Christine M Beavers, Marc Mulet-Gas

¹Department of Chemistry, University of Texas at El Paso, El Paso, Texas 79968, USA.

Journal of the American Chemical Society

|April 24, 2012

Resumen

Los investigadores aislaron un nuevo clusterfullereno de sulfuro metálico, Sc(2) S@C(72), que viola la regla del pentágono aislado. Este descubrimiento ofrece nuevos conocimientos sobre la estabilidad de la jaula del fullereno y las propiedades electrónicas.

Área de la Ciencia:

Química de los fullerenos.
Ciencia de los materiales Ciencia de los materiales.
Química supramolecular de las moléculas.

Sus antecedentes:

Los fullerenos son alótropos de carbono con estructuras únicas parecidas a una jaula.
La regla del pentágono aislado (IPR, por sus siglas en inglés) dicta los isómeros de fullereno más estables.
Los fullerenos agrupados metálicos encapsulan agrupaciones metálicas dentro de jaulas de fullereno, exhibiendo propiedades distintas.

Objetivo del estudio:

Para aislar y caracterizar un nuevo clusterfullerene Sc(2) S con una jaula C(72).
Para investigar las propiedades estructurales y electrónicas de este fullereno no IPR.
Para aclarar los factores que contribuyen a la estabilidad de la jaula C72.

Principales métodos:

Síntesis de descarga de arco de las mezclas Sc(2) S@C(2n).
Cromatografía líquida de alto rendimiento en múltiples etapas (HPLC) para el aislamiento y la purificación.
Caracterización mediante espectrometría de masas, espectroscopia UV-NIR, voltametría cíclica y difracción de rayos X de un solo cristal.
Estudios computacionales para analizar la estructura y la estabilidad electrónica.

Principales resultados:

Aislamiento y purificación de Sc{2) S@C{s}{10528) -C{72), un fullereno que no es IPR.
La difracción de rayos X confirmó la estructura de la jaula (10528)-C72, violando los DPI.
El comportamiento electroquímico difiere significativamente de otros clusterfulérenos metálicos.
El análisis computacional indicó una transferencia de cuatro electrones de Sc(2) S a la jaula C(72).

Conclusiones:

El isómero C (((s) ((10528) -C ((72) es el más estable para Sc (((2) S@C ((72).
Tanto la transferencia de electrones como las restricciones geométricas del grupo Sc(2) S estabilizan la jaula C(72) que no es IPR.
Este trabajo amplía la comprensión del isomerismo y la estabilidad del fullereno.

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