Water Solvent Effect on Infrared and Raman Spectra of C60(OH)24 Fullerenol Isomers: DFT Study

The influence of water solvent on vibrational spectra of four different C-60(OH)(24) isomers was investigated using the first-principles DFT calculations at the B3LYP/6-31G(d,p) level of theory. The water solvent was simulated as a self-consistent reaction field polarizability continuum model as well as water (H2O)(57) cluster. The obtained geometries of C-60(OH)(24) isomers in water solvent were compared with fullerenol isomers calculated as isolated molecule (in a vacuum). The geometrical features like C-C, C-O, and O-H bond lengths were estimated. The stability of each isomer in water solution was determined by desorption energy of hydroxyl groups. The most stable and unstable distribution of OH groups, surrounding the fullerene (C-60) core, was found. The average dipole moments and polarizability of isomers were calculated both in water solvent and in a vacuum. The substantial differences between the vibrational spectra of isolated isomers and the same isomers in water solvent were found. Moreover, the binding energies and number of hydrogen bonds of fullerenol isomers and water cluster have been calculated. The shift of the vibrational frequency of OH mode has been observed. The most sensitive to water environment C-60(OH)(24) isomer has been identified.