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, Lina
dc.contributor.authorPino-Ríos R.
dc.contributor.authorTiznado W.
dc.date.accessioned2022-09-14T14:55:12Z
dc.date.available2022-09-14T14:55:12Z
dc.date.issued2018
dc.descriptionIndexación Scopuses
dc.description.abstractThe aromaticity of benzene, Al42- 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
dc.description.urihttps://pubs.rsc.org/en/content/articlelanding/2018/RA/C8RA01263F
dc.identifier.citationRSC Advances Volume 8, Issue 24, Pages 13446 - 13453 2018es
dc.identifier.doi10.1039/c8ra01263f
dc.identifier.issn20462069
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/23874
dc.language.isoenes
dc.publisherRoyal Society of Chemistryes
dc.rights.licenseCC BY-NC
dc.subjectAromaticityes
dc.subjectAromatic Compoundes
dc.subjectDelocalizationes
dc.titleWhich NICS method is most consistent with ring current analysis? Assessment in simple monocycleses
dc.typeArtículoes
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