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

dc.contributor.author	Báez-Grez R.
dc.contributor.author	Ruiz L.
dc.contributor.author	Pino-Rios R.
dc.contributor.author	Tiznado W.
dc.date.accessioned	2020-09-02T22:13:41Z
dc.date.available	2020-09-02T22:13:41Z
dc.date.issued	2018
dc.identifier	10.1039/c8ra01263f
dc.identifier.citation	8, 24, 13446-13453
dc.identifier.issn	20462069
dc.identifier.uri	https://hdl.handle.net/20.500.12728/3841
dc.description	The 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.iso	en
dc.publisher	Royal Society of Chemistry
dc.title	Which NICS method is most consistent with ring current analysis? Assessment in simple monocycles
dc.type	Article

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