X-ray and density functional theory structural study of 1,3,5,7,9-penta-tert-butylcorannulene, C₄₀H₅₀

The first X-ray structural characterization of an alkyl-substituted corannulene, namely, 1,3,5,7,9-penta-tert-butyl-corannulene (C ₄₀H₅₀), 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.