Which NICS method is most consistent with ring current analysis? Assessment in simple monocycles

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dc.contributor.authorBáez-Grez, R.
dc.contributor.authorRuiz, L.
dc.contributor.authorPino-Rios, R.
dc.contributor.authorTiznado, W.
dc.date.accessioned2019-04-22T16:59:46Z
dc.date.available2019-04-22T16:59:46Z
dc.date.issued2018
dc.descriptionIndexación: Scopus.es_ES
dc.description.abstractThe aromaticity of benzene, Al4 2- cluster, cyclopropane, borazine and planar cyclooctatetraene (COT) was analyzed according to different strategies based on nucleus-independent chemical shift (NICS) computations. The analysis of NICS-components evolution along the main molecular axis seems to be the most adequate and simplest strategy to predict the aromatic or antiaromatic character of the studied systems. Moreover, the analysis of the σ- and π-electron contributions to the out-of-plane component of NICS (NICSzz) leads to the same qualitative and quantitative conclusions previously obtained by the analysis of the magnetically induced ring current densities. © 2018 The Royal Society of Chemistry.es_ES
dc.description.urihttps://pubs.rsc.org/en/content/articlepdf/2018/ra/c8ra01263f
dc.identifier.citationRSC Advances, 8(24), pp. 13446-13453es_ES
dc.identifier.issn2046-2069
dc.identifier.otherDOI: 10.1039/c8ra01263f
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/8558
dc.language.isoenes_ES
dc.publisherRoyal Society of Chemistryes_ES
dc.subjectChemical shiftes_ES
dc.subjectAntiaromatic characteres_ES
dc.subjectAromaticitieses_ES
dc.subjectBorazinees_ES
dc.subjectCyclooctatetraenees_ES
dc.subjectMolecular axises_ES
dc.subjectNucleus independent chemical shiftses_ES
dc.subjectOut-of-plane componentses_ES
dc.subjectRing currentses_ES
dc.titleWhich NICS method is most consistent with ring current analysis? Assessment in simple monocycleses_ES
dc.typeArtículoes_ES
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