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

A quantum chemical study is performed to unveil the strength and bonding properties of bifurcated aerogen-bonding (BAB) interactions in complexes formed between ZO(3) 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. (C) 2018 Elsevier B.V. All rights reserved.