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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)9887-9897
Number of pages11
JournalACS Omega
Volume6
Issue number14
DOIs
Publication statusPublished - 13 Apr 2021

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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