On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups
| dc.contributor.author | Báez-Grez, Rodrigo | |
| dc.contributor.author | Pino-Rios, Ricardo | |
| dc.date.accessioned | 2023-10-23T02:50:49Z | |
| dc.date.available | 2023-10-23T02:50:49Z | |
| dc.date.issued | 2023-06 | |
| dc.description | INDEXACIÓN: SCOPUS. | es |
| dc.description.abstract | 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. | es |
| dc.identifier.citation | ACS Omega, Volume 8, Issue 25, Pages 23168 - 2317327, June 2023 | es |
| dc.identifier.doi | 10.1021/acsomega.3c02663 | |
| dc.identifier.issn | 24701343 | |
| dc.identifier.uri | https://repositorio.unab.cl/xmlui/handle/ria/53536 | |
| dc.language.iso | en | es |
| dc.publisher | American Chemical Society | es |
| dc.rights.license | CC BY-NC-ND 4.0 DEED Attribution-NonCommercial-NoDerivs 4.0 International | |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
| dc.title | On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups | es |
| dc.type | Artículo | es |
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