Work

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

Year: 2004

Type: article

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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/ct0499276

Authors: Juan C. Santos, Juan Andres, Arie Aizman, Patricio Fuentealba

Institutions: Universitat Jaume I, University of Chile, Universidad Técnica Federico Santa María

Language: English

Topic: Synthesis and Properties of Aromatic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: Universidad Técnica Federico Santa María, Generalitat Valenciana, Universitat Jaume I

OpenAlex ID: W2005284090

FWCI: 7.492

Cites: 37

Cited by: 200

Related to: 10