title: Ab initio study of [n.n]paracyclophane (n = 2, 3) complexes with cations: unprecedented through-space substituent effects.
abstract: Several cation-pi complexes between substituted [n.n]paracyclophanes (n = 2, 3) and cations have been studied using high level ab initio calculations. The chemical substitution at the aromatic ring that is not interacting with the cation has a strong influence upon the binding energy. This strong through-space substituent effect has been studied using the "atoms-in-molecules" theory, which has been found useful to explain the energetic results.
authors.affiliation: Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7,5, 07122 Palma de Mallorca, Spain. toni.frontera@uib.es
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.forename: Carolina
authors.initials: C
authors.lastname: Garau
authors.forename: Antoni
authors.initials: A
authors.lastname: Costa
authors.forename: Pablo
authors.initials: P
authors.lastname: Ballester
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà