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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)19629-19641
Number of pages13
JournalACS Omega
Volume6
Issue number30
DOIs
Publication statusPublished - 3 Aug 2021

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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