Metallaborazines: To Be or Not to Be Delocalized

Rafael Islas, David Arias-Olivares, Andrés Becerra-Buitrago, Luis Carlos García-Sánchez, Lya Neftaly Méndez-Ayón, Bernardo Zuniga-Gutierrez

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

In the current work, the analysis of the electronic delocalization of some metallacycles, based on borazine, was realized by employing magnetic criteria, such as the induced magnetic field and magnetically induced current densities, and electronic criteria, such as adaptative natural density partitioning and the analysis of molecular orbitals. The current metallaborazines were generated from isoelectronic substitutions. The main question is whether the electronic delocalization increases or decreases. The results showed that metal-N bonded borazines could be cataloged as delocalized compounds. On the other hand, the metal-B bonded borazines could be cataloged as nonaromatic (or weak aromatic) compounds based on the results of this analysis.

Idioma originalInglés
Páginas (desde-hasta)19629-19641
Número de páginas13
PublicaciónACS Omega
Volumen6
N.º30
DOI
EstadoPublicada - 3 ago 2021

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)

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