Polyhydroxy Fullerene, Fullerol, Fullerenol or Polyoxy Fullerene? A Combined Experimental and Theoretical Interrogation

Hydroxylated fullerenes have gained attention for their broad range of applications ranging from laser activated transformations to healthspan extension. However, hydroxylated fullerenes are often assumed to contain only hydroxyl groups appended to fullerene cage and lack sufficient characterization. Previous attempts at using theoretical quantum chemical calculations to predict the vibrational spectrum of C60(OH)X has failed to reproduce experimental FTIR peaks. Here, we use density functional theory calculations to predict the vibrational spectra of a model C60(OH)12 molecule with systematic replacement of hydroxyl groups with carbonyl, and hemiketal groups. We demonstrate the role of charge and counterions on calculated vibrational spectrum and develop a combined model to accurately predict FTIR peaks. By bridging the gap between theoretical calculations and experimental measurements, we offer an alternative interpretation for the characteristic peaks observed in the FTIR spectrum.