ABSTRACT The interplay between important noncovalent interactions involving aromatic rings (namely anion–π, cation–π and hydrogen bonding) is investigated and reviewed. We have found that very interesting cooperativity effects are present in complexes where either anion–π or cation–π and hydrogen bonding interactions coexist. These cooperativity effects are studied theoretically using the energetic and geometric features of the complexes, which have been computed using high level ab initio calculations. We have computed synergistic and genuine non-additivity energies to study the mutual influence of the noncovalent interactions studied herein. In addition we have used the Bader’s theory of “atoms-in-molecules” to characterize the interactions and to analyze the strengthening or weakening of the interactions depending upon the variation of the charge density at the critical points. The physical nature of the interactions and the cooperativity effects have been studied by means of the Molecular Interaction Potential with polarization partition scheme. Taking advantage of the utilization of all aforementioned computational methods, the present manuscript examines how these noncovalent interactions mutually influence each other.
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