ENDOHEDRAL COMPLEXES OF FULLERENE C 60 WITH SMALL

The fullerene C60 has chemical properties which seem to predestinate it to be effective transporter of drugs in biological system. To prove this, the DFT/B3LYP (6-31G*) calculations were performed especially in order to determine the structures and energies of the inclusion complexes of C60 with small molecules. It was found that the small molecule is more compact when it is located in the centre of the C60 cage than as isolated molecule. The calculated inclusion energies in case of: H2O, NH3 ,O 2, O3, H2, 2H2, 3H2 ,4 H2 are: 1.84, 3.81, 3.75, 21.07, 1.97, 20.10, 47.78 and 77.54 kcal/mol, respectively. The charge transfer and the influence of the com- plexed small molecules on the electrostatic potential distribution inside and outside of the C60 cavity are dis- cussed.