TY - JOUR
T1 - Aromaticity of [M3(µ-X)3X6]0/2– (M = Re and Tc, X = Cl, Br, I) Clusters Confirmed by Ring Current Analysis and Induced Magnetic Field
AU - Rabanal-León, Walter A.
AU - Vásquez-Espinal, Alejandro
AU - Yañez, Osvaldo
AU - Pino-Rios, Ricardo
AU - Arratia-Pérez, Ramiro
AU - Alvarez-Thon, Luis
AU - Torres-Vega, Juan J.
AU - Tiznado, William
N1 - Funding Information:
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).
Publisher Copyright:
© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2018/7/31
Y1 - 2018/7/31
N2 - 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.
AB - 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.
KW - Aromaticity
KW - Induced magnetic field
KW - Magnetic properties
KW - Metal clusters
KW - Ring current density
UR - http://www.scopus.com/inward/record.url?scp=85051290159&partnerID=8YFLogxK
U2 - 10.1002/ejic.201800339
DO - 10.1002/ejic.201800339
M3 - Article
AN - SCOPUS:85051290159
SN - 1434-1948
VL - 2018
SP - 3312
EP - 3319
JO - European Journal of Inorganic Chemistry
JF - European Journal of Inorganic Chemistry
IS - 28
ER -