Journal of Chemical Theory and Computation · 2004 · 198 citations · 33 references
Natural SciencesChemistryPhysical ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsCluster ChemistryCluster CompoundsElectronic StructureMolecular Orbital TheoryMolecular SymmetryAromatic Electronic EffectsBifurcationElectron LocalizationStructural Characterization Of ClustersTopological Analysis
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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