In Silico Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes

David Arias-Olivares, Andrés Becerra-Buitrago, Luis Carlos García-Sánchez, Rafael Islas

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

In the current work, some metallabenzenes with one and several fused rings were analyzed in terms of their electronic delocalization. These fused-ring metallabenzenes are known as metallabenzenoids, and their aromatic character is not free of controversy. The systems of the current work were designed from crystallographic data of some synthesized molecules, and their electronic delocalization (aromaticity) was computationally examined in terms of the molecular orbital analysis (Hückel's rule), the induced magnetic field, and ring currents. The computational evidence allows us to understand if these molecules are or are not aromatic compounds.

Idioma originalInglés
Páginas (desde-hasta)9887-9897
Número de páginas11
PublicaciónACS Omega
Volumen6
N.º14
DOI
EstadoPublicada - 13 abr 2021

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)

Huella

Profundice en los temas de investigación de 'In Silico Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes'. En conjunto forman una huella única.

Citar esto