C80 encaging four different atoms: the synthesis, isolation, and characterizations of ScYErN@C80.

The synthesis, isolation, and spectroscopic characterizations of an endohedral fullerene with four heteroatoms encapsulated (ScYErN@C80) are reported for the first time. The isomeric structure and electronic properties of this molecule are studied by various spectrometry methods such as high-performance liquid chromatography (HPLC), laser desorption time-of-flight (LD-TOF) mass spectroscopy, cyclic voltammetry, Fourier transform infrared (FTIR) spectroscopy, and visible-near infrared (vis-NIR) absorption spectroscopy. The carbon cage of ScYErN@C80 is assigned as Ih-C80, and the four-membered ScYErN cluster is suggested to rotate rapidly inside the fullerene cage. Six electrons are transferred from the nuclear cluster ScYErN to the fullerene cage, which leads to a closed-shell electronic structure of the Ih-C80 and results in excellent stability of this molecule.