The thermodynamic properties of fullerene hydrides C60H2n

The equilibrium geometric parameters and normal vibration frequencies of the C60H2, C60H18, and C60H60 molecules were determined using density functional theory at the B3LYP/6-31G* level. The results were used to calculate the thermodynamic properties of the substances in the ideal gas state. The heat capacity of crystalline hydrofullerenes was modeled and the enthalpies of their sublimation estimated. The thermodynamic parameters of the hydrogenation of fullerene C-60 were analyzed.