On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups
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2023-06
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en
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American Chemical Society
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CC BY-NC-ND 4.0 DEED
Attribution-NonCommercial-NoDerivs 4.0 International
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https://creativecommons.org/licenses/by-nc-nd/4.0/
Resumen
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.
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INDEXACIÓN: SCOPUS.
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Citación
ACS Omega, Volume 8, Issue 25, Pages 23168 - 2317327, June 2023
DOI
10.1021/acsomega.3c02663