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Issue 19, 2021
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Relating nucleus independent chemical shifts with integrated current density strengths

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Abstract

Indices based on the nucleus independent chemical shift (NICS) are the most frequently used in analysis of magnetic aromaticity. The magnetically induced current density, on the other hand, is a key concept in defining magnetic aromaticity. The integrated current strength (current strength susceptibility) was found to be a very useful tool in aromaticity studies. There is widely accepted notion that the properly chosen NICS-based index can provide information on the current density strength and direction in a molecule of interest. In this work, a detailed numerical testing of the relationship between the integrated bond current strength and the most employed NICS indices was performed for a set of 43 monocyclic aromatic molecules. Based on the statistical data analysis, the relationship between the bond current strength and its π and σ electron components, on one side, and the isotropic NICS (NICSiso and NICSπ,iso) and zz-component of the NICS tensor (NICSzz and NICSπ,zz), on the other side, was examined. It was found that between the NICSπ,zz(1) and π-electron bond current strenghts there is very good linear correlation. Quite surprisingly, it was revealed that the NICSiso(1) and NICSzz(1) are not correlated with the π electron bond current strengths. On the other hand, a reasonably good linear correlation was found between the NICSzz(1) and total bond current strengths.

Graphical abstract: Relating nucleus independent chemical shifts with integrated current density strengths

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Supplementary files

Article information


Submitted
19 Feb 2021
Accepted
27 Apr 2021
First published
28 Apr 2021

Phys. Chem. Chem. Phys., 2021,23, 11240-11250
Article type
Paper

Relating nucleus independent chemical shifts with integrated current density strengths

S. Radenković and S. Đorđević, Phys. Chem. Chem. Phys., 2021, 23, 11240 DOI: 10.1039/D1CP00784J

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