Title
Aromaticity of [M<inf>3</inf>(µ-X)<inf>3</inf>X<inf>6</inf>]<sup>0/2–</sup> (M = Re and Tc, X = Cl, Br, I) Clusters Confirmed by Ring Current Analysis and Induced Magnetic Field
Date Issued
31 July 2018
Access level
metadata only access
Resource Type
journal article
Author(s)
Rabanal-León W.A.
Vásquez-Espinal A.
Yañez O.
Pino-Rios R.
Arratia-Pérez R.
Alvarez-Thon L.
Tiznado W.
Publisher(s)
Wiley-VCH Verlag
Abstract
We present new evidence that supports the aromatic character of the clusters of formula: [M3(µ-X)3X6]0/2– (M = Re and Tc, X = Cl, Br, I). Our computations clearly show that these clusters present a special response to an applied external magnetic field, which is characteristic of aromatic systems. Both analyzed response properties, the magnetically induced current density and the induced magnetic field, agree that the magnetic perturbation induces two concentric diatropic ring currents: the inner one inside the M3 core and the outer one around the M3(µ-X)3 triangle. The flow strength of these two ring currents is significant, confirming the high diatropicity of these clusters. In the dianionic species, aromaticity is increased, mainly by an increment of the diatropicity of the inner ring current. These findings support a chemical bonding pattern with delocalized M–M bonds in these species.
Start page
3312
End page
3319
Volume
2018
Issue
28
Language
English
OCDE Knowledge area
Química orgánica
Subjects
Publication version
Version of Record
Scopus EID
2-s2.0-85051290159
Source
European Journal of Inorganic Chemistry
ISSN of the container
14341948
Sponsor(s)
W.A. R.-L. acknowledges CONICYT for his postdoctoral project “FONDECYT Postdoctorado-2016 N° 3160388”. A. V.-E. thanks Conacyt (Mexico) for his Postdoctoral fellowship. W. T. thanks Universidad Andres Bello for financial support of the grant DI-1365-16/RG. R. A. acknowledges the support of the FONDECYT grant N° 1150629. Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).
Sources of information:
Directorio de Producción Científica
Scopus