On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups
Abstract
In this article,we studied the capability of bulky groups to contributeto the stabilization of a given compound in addition to the well-knownsteric effect related to substituents due to their composition (alkylchains and aromatic groups, among others). For this purpose, the recentlysynthesized 1-bora-3-boratabenzene anion which contains large substituentswas analyzed by means of the independent gradient model (IGM), naturalpopulation analysis (NPA) at the TPSS/def2-TZVP level, force field-basedenergy decomposition analysis (EDA-FF) applying the universal forcefield (UFF), and molecular dynamics calculations under the GFN2-xTBapproach. The results indicate that the bulky groups should not onlybe considered for their steric effects but also for their abilityto stabilize a system that could be very reactive.
Más información
Título según WOS: | ID WOS:001008547700001 Not found in local WOS DB |
Título de la Revista: | ACS OMEGA |
Volumen: | 8 |
Número: | 25 |
Editorial: | AMER CHEMICAL SOC |
Fecha de publicación: | 2023 |
Página de inicio: | 23168 |
Página final: | 23173 |
DOI: |
10.1021/acsomega.3c02663 |
Notas: | ISI |