title: An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions.
abstract: In this work, the average bifurcation value of the electron localization function (ELF) of both σ (ELFσ) and π (ELFπ) contributions was used to construct an aromaticity scale for chemical compounds. We have validated the scale with a series of well-known molecules and then used it to evaluate global aromaticity on aluminum based clusters, which present σ aromaticity and π antiaromaticity. The proposed scaled predicts an overall antiaromatic character for the Al4(4)(-) moiety.
authors.affiliation: Departamento de Química, Universidad Técnica Federico Santa Maria, Casilla 110V, Valparaíso, Chile, Departament de Ciències Experimentals, Universitat Jaume I, Apartat 224, 12080, Castelló, Spain, and Departamento de Física, Universidad de Chile, Las Palmeras 3425, Santiago, Chile.
authors.forename: Juan C
authors.initials: JC
authors.lastname: Santos
authors.affiliation: Departamento de Química, Universidad Técnica Federico Santa Maria, Casilla 110V, Valparaíso, Chile, Departament de Ciències Experimentals, Universitat Jaume I, Apartat 224, 12080, Castelló, Spain, and Departamento de Física, Universidad de Chile, Las Palmeras 3425, Santiago, Chile.
authors.forename: Juan
authors.initials: J
authors.lastname: Andres
authors.affiliation: Departamento de Química, Universidad Técnica Federico Santa Maria, Casilla 110V, Valparaíso, Chile, Departament de Ciències Experimentals, Universitat Jaume I, Apartat 224, 12080, Castelló, Spain, and Departamento de Física, Universidad de Chile, Las Palmeras 3425, Santiago, Chile.
authors.forename: Arie
authors.initials: A
authors.lastname: Aizman
authors.affiliation: Departamento de Química, Universidad Técnica Federico Santa Maria, Casilla 110V, Valparaíso, Chile, Departament de Ciències Experimentals, Universitat Jaume I, Apartat 224, 12080, Castelló, Spain, and Departamento de Física, Universidad de Chile, Las Palmeras 3425, Santiago, Chile.
authors.forename: Patricio
authors.initials: P
authors.lastname: Fuentealba