Show simple item record

dc.contributor.authorBáez-Grez R.
dc.contributor.authorRuiz L.
dc.contributor.authorPino-Rios R.
dc.contributor.authorTiznado W.
dc.date.accessioned2020-09-02T22:13:41Z
dc.date.available2020-09-02T22:13:41Z
dc.date.issued2018
dc.identifier10.1039/c8ra01263f
dc.identifier.citation8, 24, 13446-13453
dc.identifier.issn20462069
dc.identifier.urihttps://hdl.handle.net/20.500.12728/3841
dc.descriptionThe 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.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titleWhich NICS method is most consistent with ring current analysis? Assessment in simple monocycles
dc.typeArticle


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record