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Issue 42, 2017
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The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

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Abstract

In this study the recently developed electron density of delocalized bonds (EDDB) is used to define a new measure of aromaticity in molecular rings. The relationships between bond-length alternation, electron delocalization and diatropicity of the induced ring current are investigated for a test set of representative molecular rings by means of correlation and principal component analyses involving the most popular aromaticity descriptors based on structural, electronic, and magnetic criteria. Additionally, a qualitative comparison is made between EDDB and the magnetically induced ring-current density maps from the ipsocentric approach for a series of linear acenes. Special emphasis is given to the comparative study of the description of cyclic delocalization of electrons in a wide range of organic aromatics in terms of the kekulean multicenter index KMCI and the newly proposed EDDBk index.

Graphical abstract: The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

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Supplementary files

Article information


Submitted
07 Sep 2017
Accepted
14 Oct 2017
First published
17 Oct 2017

This article is Open Access

Phys. Chem. Chem. Phys., 2017,19, 28970-28981
Article type
Paper

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

D. W. Szczepanik, M. Andrzejak, J. Dominikowska, B. Pawełek, T. M. Krygowski, H. Szatylowicz and M. Solà, Phys. Chem. Chem. Phys., 2017, 19, 28970
DOI: 10.1039/C7CP06114E

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