Protection of chlorinated hydrocarbon as host-guest complex inside C60 fullerene

Abstract

Chlorinated hydrocarbons are one of the most widely used compounds in industry, while leading to biological hazards that have attracted the attention of environmental researchers. This research investigates confinement of these compounds in fullerene and its effects on chemical and electronic properties. Various parameters, including bonding, interaction and deformation energies, deformation density, and fullerene ellipticity, were investigated, and results indicated how confinement results in compression of the chlorinated hydrocarbon structure and expansion of fullerene to ellipsoidal form. Energetic analyses revealed that the confinement process is non-spontaneous, endothermic, and species are thermodynamically unstable, where by increasing the number of chlorine substitutions, values  of these energies also increase.