Title
Is Al<inf>2</inf>Cl<inf>6</inf> aromatic? Cautions in superficial NICS interpretation
Date Issued
03 July 2013
Access level
metadata only access
Resource Type
journal article
Author(s)
Universidad Andres Bello
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. © 2013 American Chemical Society.
Start page
5529
End page
5533
Volume
117
Issue
26
Language
English
OCDE Knowledge area
Ingeniería química
Química
Scopus EID
2-s2.0-84879741296
Source
Journal of Physical Chemistry A
ISSN of the container
15205215
DOI of the container
10.1021/jp403465f
Sources of information:
Directorio de Producción Científica
Scopus