A computational study on the strength and nature of bifurcated aerogen bonds

Highlights: • The strength and nature of bifurcated aerogen bonding (BAB) interactions are studied. • The interaction energies of the resulting complexes are between −7.70 and −15.59 kcal/mol. • The formation of these interactions is governed by the electrostatic effects. A quantum chemical study is performed to unveil the strength and bonding properties of bifurcated aerogen-bonding (BAB) interactions in complexes formed between ZO₃ molecules (Z = Ar, Kr and Xe) and 1,2-dihydroxybenzene derivatives. The interaction energies of the resulting complexes are between −7.70 and −15.59 kcal/mol. The nature of BAB interactions is identified by the molecular electrostatic potential, quantum theory of atoms in molecules, noncovalent interaction index and natural bond orbital analyses. The mutual influence between the BAB and a halogen, chalcogen, pnicogen or tetrel bonding interaction is also studied in systems where these interactions coexist.