title: Theoretical Study on the Dual Behavior of XeO3 and XeF4 toward Aromatic Rings: Lone Pair-π versus Aerogen-π Interactions.
abstract: In this study, several lone pair-π and aerogen-π complexes between XeO3 and XeF4 and aromatic rings with different electronic natures (benzene, trifluorobenzene, and hexafluorobenzene) are optimized at the RI-MP2/aug-cc-pVTZ level of theory. All complexes are characterized as true minima by frequency analysis calculations. The donor/acceptor role of the ring in the complexes is analyzed using the natural bond orbital computational tool, showing a remarkable contribution of orbital interactions to the global stabilization of the aerogen-π complexes. Finally, Bader's AIM analysis of several complexes is performed to further characterize the lone pair-π and aerogen-π interactions.
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca, Baleares, Spain.
authors.forename: Antonio
authors.initials: A
authors.lastname: Bauzá
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122, Palma de Mallorca, Baleares, Spain. toni.frontera@uib.es.
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
keywords: ab initio calculations; molecular recognition; noncovalent interactions; pi interactions; supramolecular chemistry