Advances in Heterocyclic Chemistry, pages 301-327
Calculating the Aromaticity of Heterocycles
Publication type: Book Chapter
Publication date: 2016-05-17
Journal:
Advances in Heterocyclic Chemistry
Quartile SCImago
— Quartile WOS
—
Impact factor: —
ISSN: 00652725
Abstract
Heterocycles play a very important role in chemistry, biochemistry, pharmacy, and related fields; therefore, the ability to describe their π-electron delocalization is essential. The description and the application of the most effective and popular aromaticity indices based on energetic, structural, magnetic as well as electronic properties are presented herein for heterocycles. A multidimensional character of aromaticity has again been confirmed for five- and six-membered heterocyclic rings and for their fused systems indicating that utilization of one index only cannot be sufficient for the estimation of the aromatic character of a given system. In turn, the usefulness of the Kohonen neuron networks for the classification of the π-electron cyclic systems into three sets, namely aromatic, nonaromatic, and antiaromatic, has been shown. Although for all these groups some linear correlations between various aromaticity descriptors may exist, for each separated subgroup these relationships fail.
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- We do not take into account publications without a DOI.
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Szatylowicz H., Stasyuk O. A., Krygowski T. M. Calculating the Aromaticity of Heterocycles // Advances in Heterocyclic Chemistry. 2016. pp. 301-327.
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Szatylowicz H., Stasyuk O. A., Krygowski T. M. Calculating the Aromaticity of Heterocycles // Advances in Heterocyclic Chemistry. 2016. pp. 301-327.
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TY - GENERIC
DO - 10.1016/bs.aihch.2016.03.007
UR - https://doi.org/10.1016/bs.aihch.2016.03.007
TI - Calculating the Aromaticity of Heterocycles
T2 - Advances in Heterocyclic Chemistry
AU - Szatylowicz, Halina
AU - Stasyuk, Olga A.
AU - Krygowski, Tadeusz M.
PY - 2016
DA - 2016/05/17 00:00:00
PB - Elsevier
SP - 301-327
SN - 0065-2725
ER -
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@incollection{2016_Szatylowicz,
author = {Halina Szatylowicz and Olga A. Stasyuk and Tadeusz M. Krygowski},
title = {Calculating the Aromaticity of Heterocycles},
publisher = {Elsevier},
year = {2016},
pages = {301--327},
month = {may}
}