Entrapped Bonded Hydrogen in a Fullerene: the Five‐Atom Cluster Sc3CH in C80

Abstract

AbstractThe synthesis and characterisation of the new endohedral cluster fullerene Sc3CH@C80 is reported. The encapsulation of the first hydrocarbon cluster inside a fullerene was achieved by the arc burning method in a reactive CH4 atmosphere. The extensive characterisation by mass spectrometry (MS), high‐ pressure liquid chromatography (HPLC), 45Sc NMR, electron spin resonance (ESR), UV/Vis‐NIR and Raman spectroscopy provided the experimental evidence for the caging of the five‐atom Sc3CH cluster inside the C80 cage isomer with icosahedral symmetry. The proposed new structure was confirmed by DFT calculations, which gave a closed shell and large energy gap structure. Thus a pyramidal Sc3CH cluster and the Ih‐C80 cage were shown to be the most stable configuration for Sc3CH@C80 whereas alternative structures give a smaller bonding energy as well as a smaller energy gap.