The 13C NMR properties of low hydroxylated fullerenes with density functional theory

Abstract

Work presented here applies density functional theory to investigate the chemical shifts and hyperfine coupling constants in fullerenols. The magnetic effects of adding one hydroxyl group on the carbon cage of C60 are carefully examined on this base. Calculations make evident that unpaired spins are highly localized on the fullerene surface. Also, the addition of three hydroxyl groups on C60 reveals a pattern of spin density distribution very similar to that obtained for C60OH, which can indicate a high radical reactivity of fullerenols containing an odd number of hydroxyl groups and, thus, a tendency to form polyhydroxylated systems.