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 cyclopentodiene-(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.
From pentalene to dicyclopenta[b,g]naphthalene, or the change towards delocalized structures / IG, Cuesta; S., Coriani; LAZZERETTI, Paolo; AMJSanchez de, Meras. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 7:1(2006), pp. 240-244. [10.1002/cphc.200500327]
From pentalene to dicyclopenta[b,g]naphthalene, or the change towards delocalized structures
LAZZERETTI, Paolo;
2006
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 cyclopentodiene-(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.
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