title: New Insights into Re3(μ-Cl)3Cl6 Aromaticity. Evidence of σ- and π-Diatropicity.
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.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Vásquez-Espinal
authors.forename: Ricardo
authors.initials: R
authors.lastname: Pino-Rios
authors.affiliation: Departamento de Ciencias Fı́sicas, Facultad de Ciencias Exactas, Universidad Andres Bello , República 220, Santiago, Chile.
authors.forename: Luis
authors.initials: L
authors.lastname: Alvarez-Thon
authors.forename: Walter A
authors.initials: WA
authors.lastname: Rabanal-León
authors.affiliation: Facultad de Ciencias Fı́sicas, Universidad Nacional Mayor de San Marcos , P.O. Box: 14-0149, Lima, Perú
authors.forename: Juan J
authors.initials: JJ
authors.lastname: Torres-Vega
authors.forename: Ramiro
authors.initials: R
authors.lastname: Arratia-Perez
authors.forename: William
authors.initials: W
authors.lastname: Tiznado
keywords: aromaticity; chemical bonding; current density; magnetic shielding; transition-metal clusters