Theoretical ab initio study of the interplay between hydrogen bonding, cation-pi and pi-pi interactions

Abstract

[eng] The interplay among three important noncovalent interactions involving aromatic rings is studied by means of ab initio calculations (RI-MP2/aug-cc-pVTZ//RIMP2/ aug-cc-pVDZ, and RI-MP2/CBS levels of theory). They demonstrate that synergetic effects are present in complexes where hydrogen bonding interactions, cation-p, and p-p interactions coexist. These synergetic effects have been studied using the genuine non-additivity energies and the molecular interaction potential with polarization partition scheme.