Is Al2Cl6 aromatic? Cautions in superficial NICS interpretation

Juan José Torres, Rafael Islas, Edison Osorio, Jason G. Harrison, William Tiznado, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículo

33 Citas (Scopus)

Resumen

In this article, we employed the induced magnetic field method to show that the Al2X6 (X = F, Cl, Br, I) clusters cannot be classified as aromatic systems. Interestingly, even nucleus independent chemical shift (NICS) reveals the same conclusion when analyzed in greater detail, showing that a superficial analysis of this index can easily lead to incorrect interpretations. In view of the fact that the NICS index is extensively used by computational and theoretically oriented experimental chemists, this is an important warning against superficial analyses, as it can lead to erroneous chemical interpretation.

Idioma originalInglés
Páginas (desde-hasta)5529-5533
Número de páginas5
PublicaciónJournal of Physical Chemistry A
Volumen117
N.º26
DOI
EstadoPublicada - 3 jul 2013

Huella Profundice en los temas de investigación de 'Is Al<sub>2</sub>Cl<sub>6</sub> aromatic? Cautions in superficial NICS interpretation'. En conjunto forman una huella única.

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    Torres, J. J., Islas, R., Osorio, E., Harrison, J. G., Tiznado, W., & Merino, G. (2013). Is Al2Cl6 aromatic? Cautions in superficial NICS interpretation. Journal of Physical Chemistry A, 117(26), 5529-5533. https://doi.org/10.1021/jp403465f