Structure-energy relationships in curved polycyclic aromatic hydrocarbons: study of benzocorannulenes.
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.
Dinadayalane
T C
TC
Department of Chemistry, Pondicherry University, Pondicherry 605 014, India.
Sastry
G Narahari
GN