title: Structure-energy relationships in curved polycyclic aromatic hydrocarbons: study of benzocorannulenes.
abstract: B3LYP/6-31G* calculations indicate that sequential annelation of benzene rings to the rim of corannulene gradually flattens the skeleton. Pentabenzocorannulene is predicted to exhibit nearly barrierless flipping motion at room temperature. A mixed quartic-quadratic potential successfully explains the inversion barrier and curvature (given by the pi-orbital axis vector angle) relationship.
authors.affiliation: Department of Chemistry, Pondicherry University, Pondicherry 605 014, India.
authors.forename: T C
authors.initials: TC
authors.lastname: Dinadayalane
authors.forename: G Narahari
authors.initials: GN
authors.lastname: Sastry