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Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity

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journal contribution
posted on 22.02.2016, 14:47 authored by Cina Foroutan-Nejad
Interatomic magnetizability provides insight into the extent of electronic current density between two adjacent atomic basins. By studying a number of well-known aromatic, nonaromatic, and antiaromatic molecules, it is demonstrated that interatomic magnetizability (bond magnetizability) not only is able to verify the exact nature of aromaticity/antiaromaticity among different molecules, but also can distinguish the correct aromaticity order among sets of aromatic/antiaromatic molecules. The interatomic magnetizability is a direct measure of the current flux between two adjacent atomic basins and is the first QTAIM-derived index that evaluates aromaticity based on a response property, that is, magnetizability. Bond magnetizability is easy to compute, straightforward to interpret, and can be employed to evaluate the pure π- or σ-orbital contributions to magnetic aromaticity.