title: RI-MP2 and MPWB1K Study of π-Anion-π' Complexes: MPWB1K Performance and Some Additivity Aspects.
abstract: Several sandwich complexes of hexafluorobenzene, trifluorobenzene, s-triazine, and trifluoro-s-triazine with halides, nitrate, and carbonate anions have been optimized at the RI-MP2/6-31++G** (full and frozen core), B3LYP/6-31++G**, and MPWB1K/6-31++G** levels of theory. All possible combinations of the π-systems and anions (to generate the sandwich π-anion-π' complexes) have been computed and analyzed using the aforementioned levels of theory. This allows us to evaluate the reliability and the performance of the MPWB1K functional to compute the binding energies of the anion-π complexes and to analyze the additivity of the interaction in π-anion-π' complexes where the aromatic rings are of different nature (π-acidity). We have also explored the Cambridge Structural Database and several interesting X-ray structures that support the theoretical calculations that have been found.
authors.affiliation: Department de Química, Universitat de les Illes Balears , 07122 Palma de Mallorca, Spain.
authors.forename: Carolina
authors.initials: C
authors.lastname: Garau
authors.affiliation: Department de Química, Universitat de les Illes Balears , 07122 Palma de Mallorca, Spain.
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
authors.affiliation: Department de Química, Universitat de les Illes Balears , 07122 Palma de Mallorca, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.affiliation: Department di Chimica, Università della Calabria , 87036 Arcavacata di Rende (CS), Italy.
authors.forename: Nino
authors.initials: N
authors.lastname: Russo
authors.affiliation: Department de Química, Universitat de les Illes Balears , 07122 Palma de Mallorca, Spain.
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà