[structure: see text] Computational methods for calculating molecular geometries have not been well calibrated heretofore against X-ray data for bowl-shaped polycyclic aromatic hydrocarbons (PAHs). The analysis presented here capitalizes on a rare opportunity provided by corannulene to account explicitly for molecular distortions from crystal packing forces. Within the error limits of an extensive X-ray data set, B3LYP/6-31G* calculations were found to correctly reproduce all of the experimental bond distances and bond angles. The reliability and shortcomings of geometry calculations at other levels of theory are enumerated.
Bringing together two C30 hemispheres by coordinating their concave faces to a monometal template or metal cluster represents the first step in an appealing strategy for the controlled synthesis of endohedral fullerene complexes by laboratory methods. A crystalline transition metal complex of this structural type (see picture; Rh blue, O red, C gray; H, F omitted) has now been prepared from hemibuckminsterfullerene C30H12 and [Rh2(O2CCF3)4].
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