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American Chemical Society, The Journal of Physical Chemistry A, 45(115), p. 12555-12560, 2011

DOI: 10.1021/jp202901f

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

Journal article published in 2011 by Cina Foroutan-Nejad ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.