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

R. Báez-Grez, Lina Ruiz, R. Pino-Rios, W. Tiznado

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

22 Citas (Scopus)

Resumen

The 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.

Idioma originalInglés
Páginas (desde-hasta)13446-13453
Número de páginas8
PublicaciónRSC Advances
Volumen8
N.º24
DOI
EstadoPublicada - 1 ene 2018

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)

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