An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions
Journal of Chemical Theory and Computation2004Vol. 1(1), pp. 83–86
Citations Over TimeTop 10% of 2004 papers
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.
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