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Issue 3, 2020
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Anisotropy of the vorticity tensor as a magnetic indicator of aromaticity

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Abstract

The vorticity vector of the current density JB, induced in the electron cloud of a molecule by a magnetic field B, is defined by VB = × JB. The vorticity tensor is the nonsymmetric second-rank tensor obtained by differentiating the vorticity vector with respect to the components of B, i.e., Image ID:c9cp05563k-t1.gif. It is shown that isosurfaces of its anisotropy can be used as magnetotropicity indicators to detect electron delocalization effects and estimate the degree of aromaticity of cyclic molecules on the magnetic criterion.

Graphical abstract: Anisotropy of the vorticity tensor as a magnetic indicator of aromaticity

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Article information


Submitted
11 Oct 2019
Accepted
11 Dec 2019
First published
11 Dec 2019

Phys. Chem. Chem. Phys., 2020,22, 1299-1305
Article type
Paper

Anisotropy of the vorticity tensor as a magnetic indicator of aromaticity

S. Pelloni and P. Lazzeretti, Phys. Chem. Chem. Phys., 2020, 22, 1299
DOI: 10.1039/C9CP05563K

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