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 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

SUBMITTER: Baez-Grez R 

PROVIDER: S-EPMC10308520 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature