Vibrational investigations of new functionalized fullerenes

The vibrational properties of two fullerene derivatives: C60-fused N-methylpyrrolidine-5-(12-bromododecyl)thiophenyl (C60TH-DcB) and its modification (C60TH-Dc) has been studied. The vibrational properties were determined using the Raman scattering and infrared absorption spectroscopies supported by the quantum chemical calculations. The difference between two investigated molecules is very subtle. In the C60TH-DcB there is a terminal bromine atom attached to the end of the alkyl chain, while in C60TH-Dc this one atom is absent. The differences in the experimental spectra of both molecules are rather small but clear and they correspond quite well with the calculation results. The quantum chemical calculations of the normal modes of vibration let us describe these fingerprints and assign them to the specific vibrations of various functional groups of the molecule.

► Two new functionalized fullerenes has been investigated.
► Vibrational spectra (Raman scattering and IR absorption) has been recorded.
► DFT calculations of the equilibrium geometry and normal modes frequencies have been performed.
► Influence of the bromine atom presence on the vibrational behaviour of the molecule has been discussed.