On the Importance of Noncovalent Interactions in the Stabilization of Nonconventional Compounds Using Bulky Groups

Baez-Grez, Rodrigo; Pino-Rios, Ricardo

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