TY - JOUR
T1 - New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity
AU - Vásquez-Espinal, Alejandro
AU - Pino-Rios, Ricardo
AU - Alvarez-Thon, Luis
AU - Rabanal-León, Walter A.
AU - Torres-Vega, Juan J.
AU - Arratia-Perez, Ramiro
AU - Tiznado, William
PY - 2015/10/7
Y1 - 2015/10/7
N2 - We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.
AB - We have theoretically evaluated the behavior of the Re3(μ-Cl)3Cl6 cluster under magnetic perturbation, and it clearly shows that the magnetic response within the Re3(μ-Cl)3 plane is highly diatropic in nature. An analysis of both the magnetically induced current density (MICD) and induced magnetic field (Bind) allows us to classify this cluster as doubly σ- and also π-aromatic on the magnetic criterion. These findings contradict the classical Re-Re double bond representation and favor a chemical bonding pattern that involves delocalized bonds.
KW - aromaticity
KW - chemical bonding
KW - current density
KW - magnetic shielding
KW - transition-metal clusters
UR - http://www.scopus.com/inward/record.url?scp=84946542529&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.5b01816
DO - 10.1021/acs.jpclett.5b01816
M3 - Article
AN - SCOPUS:84946542529
SN - 1948-7185
VL - 6
SP - 4326
EP - 4330
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 21
ER -