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Lithium-encapsulated [60]fullerene Li@C 60 , namely, lithium-ion-encapsulated [60]fullerene radical anion Li + @C 60 ˙ - , was synthesised by electrochemical reduction of lithium-ion-encapsulated [60]fullerene trifluoromethanesulfonylimide salt [Li + @C 60 ](TFSI - ). The product was fully characterised by UV-vis-NIR absorption and ESR spectroscopy as well as single-crystal X-ray analysis for the co-crystal with nickel octaethylporphyrin. In solution Li@C 60 exists as a monomer form dominantly, while in the crystal state it forms a dimer (Li@C 60 -Li@C 60 ) through coupling of the C 60 radical anion cage. These structural features were supported by DFT calculations at the M06-2X/6-31G(d) level of theory.

chemical science

Electrochemical reduction of cationic Li+@C60 to neutral Li+@C60˙−: isolation and characterisation of endohedral [60]fulleride