Abstract
Using ab initio calculations, cooperative effects between aerogen-bonding and anion-π or lone pair-π interaction is studied in some model complexes. A detailed analysis of the structure, interaction energy, and bonding properties is performed on these systems. The results show that the strength of the aerogen-bonding interaction increases in the presence of an anion-π or a lone pair-π interaction. The estimated cooperative energies are between −0.27 and −11.96 kcal/mol. It is found that the effect of an anion-π interaction on an aerogen-bonding is more important than that of a lone pair-π. The strengthening of the aerogen-bonding in the multi-component complexes depend considerably on the strength of the anion-π or lone pair-π interaction, and it becomes larger in the order X− = F− > Cl− > Br− and HX = HBr > HCl > HF.
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