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Updated: Aug 6, 2026

Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
Published on: March 20, 2017
X-ray and density functional theory structural study of 1,3,5,7,9-penta-tert-butylcorannulene, C40H50
Yulia Sevryugina1, Andrey Yu Rogachev, Edward A Jackson
1Department of Chemistry, University at Albany, State University of New York, Albany, New York 12222-0100, USA.
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.
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