Báez-Grez, RodrigoPino-Rios, Ricardo2023-10-232023-10-232023-06ACS Omega, Volume 8, Issue 25, Pages 23168 - 2317327, June 202324701343https://repositorio.unab.cl/xmlui/handle/ria/53536INDEXACIÓN: SCOPUS.In this article, we studied the capability of bulky groups to contribute to the stabilization of a given compound in addition to the well-known steric effect related to substituents due to their composition (alkyl chains and aromatic groups, among others). For this purpose, the recently synthesized 1-bora-3-boratabenzene anion which contains large substituents was analyzed by means of the independent gradient model (IGM), natural population analysis (NPA) at the TPSS/def2-TZVP level, force field-based energy decomposition analysis (EDA-FF) applying the universal force field (UFF), and molecular dynamics calculations under the GFN2-xTB approach. The results indicate that the bulky groups should not only be considered for their steric effects but also for their ability to stabilize a system that could be very reactive. © 2023 The Authors. Published by American Chemical Society.enArtículoCC BY-NC-ND 4.0 DEED Attribution-NonCommercial-NoDerivs 4.0 International10.1021/acsomega.3c02663