title: X-ray and density functional theory structural study of 1,3,5,7,9-penta-tert-butylcorannulene, C40H50.
abstract: The first X-ray structural characterization of an alkyl-substituted corannulene, namely, 1,3,5,7,9-penta-tert-butylcorannulene (C40H50), has been accomplished. The addition of bulky tert-butyl groups to the corannulene core flattens the bowl and affects the solid-state packing. The presence of two enantiomers, in addition to positional disorder of the C40H50 bowls in the solid-state structure, has prevented the acquisition of accurate geometric parameters of this open geodesic polyarene. Therefore, DFT calculations have been used to describe its molecular geometry and to access bond lengths, bond angles, and a bowl depth.
authors.affiliation: Department of Chemistry, University at Albany, State University of New York, Albany, New York 12222-0100, USA.
authors.forename: Yulia
authors.initials: Y
authors.lastname: Sevryugina
authors.forename: Andrey Yu
authors.initials: AY
authors.lastname: Rogachev
authors.forename: Edward A
authors.initials: EA
authors.lastname: Jackson
authors.forename: Lawrence T
authors.initials: LT
authors.lastname: Scott
authors.forename: Marina A
authors.initials: MA
authors.lastname: Petrukhina