TY - JOUR
T1 - Metallaborazines
T2 - To Be or Not to Be Delocalized
AU - Islas, Rafael
AU - Arias-Olivares, David
AU - Becerra-Buitrago, Andrés
AU - García-Sánchez, Luis Carlos
AU - Méndez-Ayón, Lya Neftaly
AU - Zuniga-Gutierrez, Bernardo
N1 - Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society.
PY - 2021/8/3
Y1 - 2021/8/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85112438755&partnerID=8YFLogxK
U2 - 10.1021/acsomega.1c02257
DO - 10.1021/acsomega.1c02257
M3 - Article
AN - SCOPUS:85112438755
SN - 2470-1343
VL - 6
SP - 19629
EP - 19641
JO - ACS Omega
JF - ACS Omega
IS - 30
ER -