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Clamshell Opening in the Mixed-Metal Supramolecular Aggregates Formed by Fourfold Reduced Corannulene for Maximizing Intercalated Metal Content

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  • Financial support of this work from the National Science Foundation Award (CHE-1212441) is gratefully acknowledged. The authors thank Dr. A. A. Granovsky and the Firefly team for providing a developing version of the Firefly program package. S.N.S. also thanks the International Centre for Diffraction Data (ICDD) for the 2012 and 2013 Ludo Frevel Crystallography Scholarship.

Abstract

The first members of a new class of supramolecular organometallic compounds with mixed-alkali-metal cluster cores, LiK5 and Li3K3, sandwiched between two four-fold reduced corannulene decks are prepared and fully characterized. The triple-decker supramolecular anions, [(C20H104−)(LiK5)6+(C20H104−)]2− and [(C20H104−)(Li3K3)6+(C20H104−)]2−, illustrate a record ability of bowl-shaped and highly charged corannulene to provide all its sites, five benzene rings fused to a central five-membered ring, for binding of six alkali-metal ions. The previously unseen engagement of the hub-site of C20H104− in lithium binding is accompanied by unprecedented shifts up to −24 ppm in 7Li NMR spectra. The discussion of product formation mechanism, augmented by calculations, is provided.

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