The triel bond: a potential force for tuning anion–π interactions

Abstract

ABSTRACTUsing ab-initio calculations, the mutual influence between anion–π and B···N or B···C triel bond interactions is investigated in some model complexes. The properties of these complexes are studied by molecular electrostatic potential, noncovalent interaction index, quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. According to the results, the formation of B···N or B···C triel bond interactions in the multi-component systems makes a significant shortening of anion–π distance. Such remarkable variation in the anion–π distances has not been reported previously. The strengthening of the anion–π bonding in the multi-component systems depend significantly on the nature of the anion, and it becomes larger in the order Br− > Cl− > F−. The parameters derived from the QTAIM and NBO methodologies are used to study the mechanism of the cooperativity between the anion–π and triel bond interactions in the multi-component complexes.