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.