Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions |
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Authors: | Carolina Estarellas Daniel Escudero Antonio Frontera David Quiñonero Pere M. Deyà |
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Affiliation: | 1. Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca, Spain
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Abstract: | The interplay among three important non-covalent interactions involving aromatic rings is studied by means of ab initio calculations (RI-MP2/aug-cc-pVTZ//RI-MP2/aug-cc-pVDZ, and RI-MP2/CBS levels of theory). They demonstrate that synergetic effects are present in complexes where hydrogen bonding interactions, cation–π, and π–π interactions coexist. These synergetic effects have been studied using the genuine non-additivity energies and the molecular interaction potential with polarization partition scheme. |
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