title: From pentalene to dicyclopenta[b,g]naphthalene, or the change towards delocalized structures.
abstract: Using triples-corrected coupled-cluster methods as well as other high-level theoretical approximations, the optimized parameters and isomerization barriers of the family of compounds cyclopentadiene-(benzene)x-cyclopentadiene (x = 0, 1, 2) are computed. In contrast to previous studies, s-indacene presents a localized C(2h) geometry. Also, the localized structure of pentalene is found to be the most stable, but when two benzene rings are intercalated between the five-member rings of pentalene, the resulting molecule preferably adopts a delocalized D(2h) conformation.
authors.affiliation: Instituto de Ciencia Molecular, Universidad de Valencia c/Dr. Moliner 50, E-46100 Burjassot, Valencia, Spain. garciain@uv.es
authors.forename: Inmaculada
authors.initials: I
authors.lastname: García Cuesta
authors.forename: Sonia
authors.initials: S
authors.lastname: Coriani
authors.forename: Paolo
authors.initials: P
authors.lastname: Lazzeretti
authors.forename: Alfredo M J
authors.initials: AM
authors.lastname: Sánchez de Merás