Metallaborazines: To Be or Not to Be Delocalized
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Fecha
2021-08
Profesor/a Guía
Facultad/escuela
Idioma
en
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Editor
American Chemical Society
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Licencia CC
Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
Licencia CC
https://creativecommons.org/licenses/by-nc-nd/4.0/
Resumen
In the current work, the analysis of the electronic delocalization of some metallacycles, based on borazine, was realized by employing magnetic criteria, such as the induced magnetic field and magnetically induced current densities, and electronic criteria, such as adaptative natural density partitioning and the analysis of molecular orbitals. The current metallaborazines were generated from isoelectronic substitutions. The main question is whether the electronic delocalization increases or decreases. The results showed that metal-N bonded borazines could be cataloged as delocalized compounds. On the other hand, the metal-B bonded borazines could be cataloged as nonaromatic (or weak aromatic) compounds based on the results of this analysis.
Notas
Indexación: Scopus
Palabras clave
Reaxys Chemistry database information
Citación
ACS Omega Open Access Volume 6, Issue 30, Pages 19629 - 196413 August 2021
DOI
10.1021/acsomega.1c02257