Científicos australianos han resuelto uno de los misterios fundamentales de la química, con implicaciones para células solares, diodos orgánicos emisores de luz y otras tecnologías futuras.
Desde la década de 1930, el debate se ha desatado dentro de los círculos de la química sobre la estructura fundamental del benceno. Es un debate que en los últimos años ha adquirido mayor urgencia, porque el benceno, que comprende seis átomos de carbono combinados con seis átomos de hidrógeno, es la molécula más pequeña que se puede utilizar en la producción de materiales optoelectrónicos, que están revolucionando la energía renovable. y tecnología de telecomunicaciones. También es un componente de ADN, proteínas, madera y petróleo.
La controversia en torno a la estructura de la molécula surge porque, aunque tiene pocos componentes atómicos, existe en un estado que comprende no solo cuatro dimensiones, como nuestro «gran» mundo cotidiano, sino 126.
Medir un sistema tan complejo –y pequeño– hasta ahora ha resultado imposible, lo que significa que no se pudo descubrir el comportamiento preciso de los electrones de benceno. Y eso representaba un problema, porque sin esa información, la estabilidad de la molécula en las aplicaciones tecnológicas nunca podría entenderse del todo.
Ahora, sin embargo, los científicos liderados por Timothy Schmidt del Centro de Excelencia ARC en Ciencia del Exciton y UNSW Sydney han logrado desentrañar el misterio, y los resultados fueron una sorpresa.
El profesor Schmidt, con colegas de UNSW y Data61 de CSIRO, aplicó un complejo método basado en algoritmos llamado DVMS (dynamic Voronoi Metropolis sampling) a las moléculas de benceno para mapear sus funciones de onda en las 126 dimensiones.
La clave para resolver el problema complejo fue un nuevo algoritmo matemático desarrollado por el coautor Phil Kilby de Data61 de CSIRO. El algoritmo permite al científico dividir el espacio dimensional en «mosaicos» equivalentes, cada uno de los cuales corresponde a una permutación de las posiciones de los electrones.
De particular interés para los científicos fue comprender el «giro» de los electrones. Todos los electrones tienen espín, es la propiedad que produce magnetismo, entre otras fuerzas fundamentales, pero la forma en que interactúan entre sí es la base de una amplia gama de tecnologías, desde diodos emisores de luz hasta computación cuántica.
«Lo que encontramos fue muy sorprendente», dijo el profesor Schmidt. «Los electrones con lo que se conoce como spin-up de doble enlace, mientras que aquellos con spin-down se mantuvieron solos.
«Eso no era lo que esperábamos, pero podría ser una buena noticia para futuras aplicaciones tecnológicas. Esencialmente reduce la energía de la molécula, haciéndola más estable, al hacer que los electrones, que se repelen entre sí, se interpongan entre sí».
El coautor Phil Kilby, de Data61, agregó: «Aunque desarrollado para este contexto químico, el algoritmo que desarrollamos para ‘hacer coincidir las restricciones’ también se puede aplicar a una amplia variedad de áreas, desde plantillas de personal hasta los programas de intercambio renal».
FUENTE: EUROPA PRESS
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