
In Silico Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes
Author(s) -
David Arias-Olivares,
Andrés Becerra-Buitrago,
Luis Carlos García-Sánchez,
Rafael Islas
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c00632
Subject(s) - delocalized electron , aromaticity , ring (chemistry) , character (mathematics) , molecule , electron delocalization , computational chemistry , chemistry , chemical physics , molecular orbital , electronic structure , ring current , work (physics) , molecular physics , crystallography , physics , magnetic field , mathematics , quantum mechanics , organic chemistry , geometry , earth's magnetic field
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.