TY - JOUR
T1 - In Silico Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes
AU - Arias-Olivares, David
AU - Becerra-Buitrago, Andrés
AU - García-Sánchez, Luis Carlos
AU - Islas, Rafael
N1 - Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/4/13
Y1 - 2021/4/13
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85104975998&partnerID=8YFLogxK
U2 - 10.1021/acsomega.1c00632
DO - 10.1021/acsomega.1c00632
M3 - Article
AN - SCOPUS:85104975998
SN - 2470-1343
VL - 6
SP - 9887
EP - 9897
JO - ACS Omega
JF - ACS Omega
IS - 14
ER -