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New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity
Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Luis Alvarez-Thon1
1Departamento de Ciencias Fı́sicas, Facultad de Ciencias Exactas, Universidad Andres Bello , República 220, Santiago, Chile.
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 (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.
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