Fullerenes are molecules created solely of carbon and have a highly unusual attributes. The smallest structure in the fullerenes family is conformation C₂₀ consists of pentagonal rings only what results in its instability. The first fullerene containing 12 pentagonal and 20 hexagonal rings, in which no two pentagons share an edge what results in good stability of carbon cage, is C₆₀. The structure of C₆₀ is a truncated icosahedron, with two different bond lengths: between two hexagons are shorter then between a hexagon and a pentagon and average of bond length is 1.4 Å (angstroms). The attributes like structure, geometry, size and shape of carbon cages create the possibility to use them as vehicles to carry on substances with pharmacological activity.

       The compounds of fullerenes are classified into following categories because of their functionalization: endohedral fullerenes when active molecules occur inside the carbon cage and exohedral when wide variety of both inorganic and organic groups, which exist outside, are added to the fullerenes exterior.

       The main field of our investigation was to determine, with the use of molecular modeling techniques, the energy of conformation where a molecule which contains an amide bond is trapped inside the carbon cage of fullerene C₆₀. The formamide derivatives and their phosphorus analogues  were studied in silico calculations as models of bigger molecules containing peptide bonds. The absolute minimum energy of selected substances  and their endohedral C₆₀ compounds was calculated. Then the deformation and inclusion energies were delimited respectively with the use of DFT (Density Functional Theory) method. The results of calculations show the possibilities of use of fullerene C₆₀ as the carrier of the compounds with amide bond that do not undergoes change inside fullerenes cage.

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