Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides.

ABSTRACT: We have quantum chemically investigated the bonding between archetypical Lewis acids and bases. Our state-of-the-art computations on the X₃ B-NY₃ Lewis pairs have revealed the origin behind the systematic increase in B-N bond strength as X and Y are varied from F to Cl, Br, I, H. For H₃ B-NY₃ , the bonding trend is driven by the commonly accepted mechanism of donor-acceptor [HOMO(base)-LUMO(acid)] interaction. Interestingly, for X₃ B-NH₃ , the bonding mechanism is determined by the energy required to deform the BX₃ to the pyramidal geometry it adopts in the adduct. Thus, Lewis acids that can more easily pyramidalize form stronger bonds with Lewis bases. The decrease in the strain energy of pyramidalization on goin

SUBMITTER: Rodrigues Silva D 

PROVIDER: S-EPMC7756781 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature