An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions

Juan C Santos; Juan Andres; Arie Aizman; Patricio Fuentealba

doi:10.1021/ct0499276

An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions

J Chem Theory Comput. 2005 Jan;1(1):83-6. doi: 10.1021/ct0499276.

Authors

Juan C Santos¹, Juan Andres¹, Arie Aizman¹, Patricio Fuentealba¹

Affiliation

¹ 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.

PMID: 26641119
DOI: 10.1021/ct0499276

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.