title: A theoretical study of anion-pi interactions in seven-membered rings.
abstract: Several complexes of tropylium (1) with anions are optimized at the RI-MP2(full)/6-31++G** level of theory. This binding unit can interact very favorably with anions, and it combines the strength of the electrostatic interaction with the directionality of the anion-pi interaction. The complexes of 1 with anions are characterized by means of the Bader theory of "atoms-in-molecules," and the physical nature of the interaction has been analyzed by means of the molecular interaction potential with polarization tool. Experimental evidence of anion-pi interactions involving seven-membered rings has been found in the solid state.
authors.affiliation: Department de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca, Baleares, Spain. david.quinonero@uib.es
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
authors.forename: Daniel
authors.initials: D
authors.lastname: Escudero
authors.forename: Pablo
authors.initials: P
authors.lastname: Ballester
authors.forename: Antonio
authors.initials: A
authors.lastname: Costa
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà