Isolation and structure determination of missing fullerenes Gd@C74(CF3)n through in situ trifluoromethylation

Abstract

Our trifluoromethyl functionalization method enables the dissolution and isolation of missing metallofullerenes of Gd@C74(CF3)n. After multi-stage high-performance liquid chromatography purification, Gd@C74(CF3)3 and two regioisomers of Gd@C74(CF3) are isolated. X-ray crystallographic analysis reveals that all of the isolated metallofullerenes react with CF3 groups on pentagons of the D3 h-symmetry C74 cages. Highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of these trifluoromethylated derivatives, estimated by absorption spectra, are in the range 0.71–1.06 eV, consistent with density functional calculations.

Keywords

• metallofullerenes
• gadolinium
• x-ray crystallography analysis
• density functional calculations