Fingerprinting of [60]fullerene derivatives substitution patterns

Four new [60]fulleropyrrolidines were synthesized by cycloaddition reaction. The characterization of these [60]fullerene adducts by vibrational spectroscopy showed some unexpected and straightforward evidences of their molecular structure. In fact, the analysis of spectral regions around 527 cm−1 in the infrared and 269 cm−1 in the Raman spectrum has shown the existence of a correlation between the typical vibrational modes of fullerene moiety and the substitution of fullerene itself, highlighting that these spectral features can be used to elucidate the structure of the adducts. DFT calculations were also employed to compute vibrational frequencies.