DFT study on the interaction of Fullerene (C60) with hydroxyl radical (OH)

The interaction of OH radical with C60 has been investigated by means of DFT method in order to elucidate the radical scavenge mechanism of fullerene. The OH radical was examined as an organic radical because the radical has a high reactivity. The DFT calculation showed that the OH radical binds to the carbon atom of C60 and a strong C-O bond is formed. The binding energies were calculated to be 36.4 and 35.2 kcal/mol at the B3LYP/6-31G(d) and 6-311G(d,p) levels of theory. The potential energy curve plotted as a function of C-O distance showed that the OH radical approaches to the carbon atom without activation barrier. Also, it was found that structural change from sp2 to sp3-like hybridization occurs easily by the approach of OH. The unpaired electron is distributed widely over the C60 surface in the C60(OH) complex.