6533b86efe1ef96bd12ccb31
RESEARCH PRODUCT
From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures
Sonia CorianiAlfredo Sánchez De MerásInmaculada García CuestaPaolo Lazzerettisubject
PentaleneCyclopentadieneChemistryAromaticityElectronic structureAtomic and Molecular Physics and OpticsCrystallographyDelocalized electronchemistry.chemical_compoundComputational chemistryAb initio quantum chemistry methodsMoleculePhysical and Theoretical ChemistryIsomerizationpentalene; dicyclopenta[b; g]naphthalenedescription
Lining 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 2 h 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 2 h conformation.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-12-01 | ChemPhysChem |