Nowadays, the task of the selectively capture of fullerene molecules from soot is the subject of several studies. The low solubility of fullerenes represents a drawback when the goal is to purify them and to carry out chemical procedures where they participate. There are different molecules that can act as a kind of cocoon, giving shelter to the fullerene cages in such a way that they can be included in a solution or can be extracted from a mix. In this work, a theoretical study of some known and new proposed organic molecules of this kind is presented. In all cases, the interaction occurs with the help of a metallic atom or ion which plays the role of a bridge, providing a place for a metallocene like interaction to occur. The thermodynamic arguments favoring the formation of this adduct species are addressed as well as the nature of the bond by means QTAIM parameters and frontier molecular orbitals analysis.
Keywords: molecular cages; theoretical calculations; trapping of fullerene.