Infrared, Raman, and DFT vibrational spectroscopic studies C60F36 and C60 F48

Experimental vibrational spectroscopy in conjunction with DFT quantum chemical calculations is applied to characterize two fluorofullerenes, C60F48 and C60F36. The study reveals that vibrational spectroscopy, supplemented with reliable theoretical modeling could provide a powerful structural tool to meet the challenges of the structure determination for fullerene derivatives when other method, such as X-ray or NMR are unable to provide unambiguous solutions to the problem.