In Silico Analysis of the Electronic Delocalization in Some Double Fused-Ring Metallabenzenes
Cargando...
Archivos
Fecha
2021-04
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
American Chemical Society
Nombre de Curso
Licencia CC
Licencia CC
Resumen
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. © 2021 American Chemical Society.
Reaxys Chemistry database informationLearn about Reaxys chemistry database information
Notas
Palabras clave
Citación
ACS OmegaOpen AccessVolume 6, Issue 14, Pages 9887 - 989713 April 2021