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Aromaticity in heterocyclic analogues of benzene: Dissected NICS and current density analysis

dc.contributor.authorBáez-Grez R.
dc.contributor.authorRabanal-León W.A.
dc.contributor.authorAlvarez-Thon L.
dc.contributor.authorRuiz L.
dc.contributor.authorTiznado W.
dc.contributor.authorPino-Rios R.
dc.date.accessioned2020-09-02T22:13:41Z
dc.date.available2020-09-02T22:13:41Z
dc.date.issued2019
dc.identifier10.1002/poc.3823
dc.identifier.citation32, 1, -
dc.identifier.issn08943230
dc.identifier.urihttps://hdl.handle.net/20.500.12728/3840
dc.descriptionThe magnetic aromaticity of 6-membered monoheterocycles containing Group 13 to 16 elements (C5H5X, where X = SiH, GeH, N, P, As, O+, S+, Se+) was assessed by using 2 magnetic descriptors: the π-electron contribution to the out-of-plane component of the nucleus-independent chemical shifts (NICSzz,π) and ring current strength. The results show that both descriptors lead to the same conclusion regarding magnetic aromaticity. However, they do not agree with the predictions obtained by isotropic NICS, which is a most commonly used method. Ring current strength and NICSπ predict that benzene is the most aromatic molecule of the series, with an only slightly less aromatic pyridine. Additionally, aromaticity decreases when going down in the same group of the periodic system. The only exception is the pyrylium cation, which is predicted as the least aromatic species of this series. Copyright © 2018 John Wiley & Sons, Ltd.
dc.language.isoen
dc.publisherJohn Wiley and Sons Ltd
dc.subjectbenzene analogues
dc.subjectcurrent density
dc.subjectmagnetic aromaticity
dc.subjectNICS
dc.subjectBenzene
dc.subjectCurrent density
dc.subjectMagnetism
dc.subjectAromatic molecules
dc.subjectAromatic species
dc.subjectAromaticities
dc.subjectMagnetic aromaticity
dc.subjectNICS
dc.subjectNucleus independent chemical shifts
dc.subjectOut-of-plane components
dc.subjectRing currents
dc.subjectAromatization
dc.titleAromaticity in heterocyclic analogues of benzene: Dissected NICS and current density analysis
dc.typeArticle


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