New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π‑Diatropicity

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 f...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2015-11, Vol.6 (21), p.4326-4330
Main Authors: Vásquez-Espinal, Alejandro, Pino-Rios, Ricardo, Alvarez-Thon, Luis, Rabanal-León, Walter A, Torres-Vega, Juan J, Arratia-Perez, Ramiro, Tiznado, William
Format: Article
Language:English
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Summary: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 (B ind) 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.
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.5b01816