From pentalene to dicyclopenta[b,g]naphthalene, or the change towards delocalized structures.
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.
García Cuesta
Inmaculada
I
Instituto de Ciencia Molecular, Universidad de Valencia c/Dr. Moliner 50, E-46100 Burjassot, Valencia, Spain. garciain@uv.es
Coriani
Sonia
S
Lazzeretti
Paolo
P
Sánchez de Merás
Alfredo M J
AM