Is Al2Cl6 Aromatic? Cautions in Superficial NICS Interpretation

Torres, JJ; Islas, R; Osorio, E; Harrison, JG; Tiznado, W; Merino, G

Abstract

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.

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Título según WOS: Is Al2Cl6 Aromatic? Cautions in Superficial NICS Interpretation
Título según SCOPUS: Is Al2Cl6 aromatic? Cautions in superficial NICS interpretation
Título de la Revista: JOURNAL OF PHYSICAL CHEMISTRY A
Volumen: 117
Número: 26
Editorial: AMER CHEMICAL SOC
Fecha de publicación: 2013
Página de inicio: 5529
Página final: 5533
Idioma: English
URL: http://pubs.acs.org/doi/abs/10.1021/jp403465f
DOI:

10.1021/jp403465f

Notas: ISI, SCOPUS