New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity
- 19 October 2015
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry Letters
- Vol. 6 (21) , 4326-4330
Abstract
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.Keywords
Funding Information
- Comisión Nacional de Investigación Científica y Tecnológica (2013-63130118, 2013-633130043)
- Project Millennium (RC120001)
- Fondo Nacional de Desarrollo Científico y Tecnológico (1140306, 1140358, 1150629)
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