Possibility of closing benzene structure inside hetero-derivatives of fullerene C₆₀ as indicator of using them as the carriers of drugs containing benzene ring

Fullerene molecules are created entirely of carbon and have a highly unusual attributes. The one of the fullerene derivatives are heterofullerenes when one or more carbon atoms that form the fullerene carbon cage are replaced by a non-carbon atom, i.e., a heteroatom. The aim of the study was to determine the effect of the aromatic compound (benzene) on the boron, silicon and sulfur fullerene C₆₀ hetero derivatives stability. The chosen heteroatoms were occupied only one ring of one type. The following complexes have been studied: C₆H₆@C₅₄B₆, C₆H₆@C₅₅B₅, C₆H₆@C₅₄Si₆, C₆H₆@C₅₅Si₅, C₆H₆@C₅₄S₆ and C₆H₆@C₅₅S₅. The energies of stabilization (ΔE_stab.), deformation (ΔE_def) and interaction (ΔE_int.) as well as absolute energy (ΔE) of each examined heterofullerens C₆₀ and their complexes with benzene were calculated with the use of the molecular modeling technique. The least amount of fullerene's cage distortion was characterized boron derivatives of fullerene C₆₀ and their endohedral complexes. The calculation suggests that those systems could exist despite positive energies values and it lets assume the possibility of using them as drug carriers.