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

• DOI: 10.7287/peerj.preprints.1865v1
• Publication Date: 2018-01-12T19:48:04Z
• Authors: Monika K. Grudzień; Krzysztof Stępień; Tomasz Pieńko; Aleksander P. Maz...

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 (ΔEstab.), deformation (ΔEdef) and interaction (ΔEint.) 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.