3 years ago

Synthesis, Structural Characterization, and Crystal Packing of the Elusive Pentachlorinated Azafullerene C59NCl5

Synthesis, Structural Characterization, and Crystal Packing of the Elusive Pentachlorinated Azafullerene C59NCl5
Andreas Hirsch, Frank Hampel, Dmitry I. Sharapa, Kateryna Roshchyna, Johannes Holzwarth, Konstantin Yu. Amsharov
We report on the synthesis and the structure elucidation of the elusive azafullerene pentachloride C59NCl5, which was obtained by high temperature halogenation of (C59N)2. The exceptionally strong host–guest interaction of the title compound in the solid is discussed. Snuggle right up: The elusive heterofullerene chloride C59NCl5 was accomplished by high temperature halogenation of (C59N)2 with TiCl4/Br2. The geometry of C59NCl5 involves a perfect host–guest interaction by nestling the ball-shaped fullerene subunit into the cavity formed by five chlorine atoms of an adjacent molecule. Quantum chemical calculations revealed that cumulative effect results in a very strong supramolecular binding.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/chem.201700802

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