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

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 designe...

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Published inACS omega Vol. 6; no. 14; pp. 9887 - 9897
Main Authors Arias-Olivares, David, Becerra-Buitrago, Andrés, García-Sánchez, Luis Carlos, Islas, Rafael
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 13.04.2021
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Summary: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.
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ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.1c00632