Metallaborazines: To Be or Not To Be Delocalized

Autor:	Lya Neftaly Méndez-Ayón, Luis Carlos García-Sánchez, Bernardo Zuniga-Gutierrez, David Arias-Olivares, Andrés Becerra-Buitrago, Rafael Islas
Rok vydání:	2021
Předmět:	Work (thermodynamics) Materials science General Chemical Engineering General Chemistry Article Magnetic field Chemistry Delocalized electron chemistry.chemical_compound chemistry Chemical physics Borazine Natural density Molecular orbital Current (fluid) QD1-999
Zdroj:	ACS Omega ACS Omega, Vol 6, Iss 30, Pp 19629-19641 (2021)
ISSN:	2470-1343
DOI:	10.1021/acsomega.1c02257
Popis:	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.
Databáze:	OpenAIRE
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