The structural stability of polyhydroxylated C60(OH)24: Density functional theory characterizations

Density functional theory calculations were performed to investigate the geometric and electronic properties of ten isomers of water-soluble polyhydroxylated fullerenes C60(OH)24. In these isomers, 24 OH groups are located as follows, (1) homogeneously on the C60 surface, (2) on the equator of the C60 cage, (3) on the equator and two poles of the C60 cage, (4) forming various hydroxyl islands with different sizes. The results show that an energetically favorable conformation can be obtained by locating OH groups on the equator of the C60 surface. The stabilities of these isomers were analyzed in terms of structure, relative energy, aromaticity and intramolecular hydrogen bond. Infrared vibrational spectra and 13C nuclear magnetic resonance spectra were further computed and compared with the available experimental data.