In Silico Analysis of the Aromaticity of Some Carbo-Metallabenzenes and Carbo-Dimetallabenzenes (Carbo-mers Proposed from Metallabenzenes)
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Fecha
2024-03-09
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
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Título del volumen
Editor
American Chemical Society
Nombre de Curso
Licencia CC
CC BY-NC-ND 4.0 DEED
Attribution-NonCommercial-NoDerivs 4.0 International
Licencia CC
https://creativecommons.org/licenses/by-nc-nd/4.0/
Resumen
In the current work, we introduce a novel class of molecules termed carbo-metallabenzenes, and their aromaticity has been comprehensively analyzed. The molecules were strategically designed with the insertion of acetylene (C≡C or C2) units in some selected metallabenzenes. Furthermore, if a second metallic unit is inserted (replacing a sp2 carbon) in the carbo-metallabenzenes rings, a new family of carbo-mers is generated, and this second group has been named as carbo-dimetallabenzenes. The primary objective of this work is to ascertain, through various methodologies, whether these newly proposed molecules retain the aromatic characteristics observed in carbo-benzene. The methodologies employed for bond analysis and aromaticity exploration include the analysis of the molecular orbitals, energy decomposition analysis, electron density of delocalized bonds, magnetically induced current density, and the induced magnetic field (Bind). This study sheds light on that the insertion of the metallic centers reduces the electronic delocalization and their aromaticity is, in some cases, comparable with the electronic delocalization of the inorganic iminobora-borazine and also provides valuable insights into their electronic structure through a multifaceted analysis.
Notas
Indexación: Scopus.
Palabras clave
Aromaticity, Aromatic Compound, Delocalization
Citación
ACS Omega Open Access Volume 9, Issue 9, Pages 10913 - 109285 March 2024
DOI
10.1021/acsomega.3c10049