Abstract
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.
Highlights
IntroductionThe first report of a carbon nanostructure was C60 done by Kroto and his coworkers in 1985 [1] and it represented in those days one of the major surprises in the history of chemistry due to its unique properties, such as high surface to volume ratio, as well as high thermal and chemical stability, they can either accept or donate electrons and they show a singular symmetric structure [2]
Fullerenes have invaded several fields of science and technology
The poor solubility of fullerenes in different solvents is still a drawback [10,11] and the purification of these species has been performed by instrumental exhaustive methods in lab [12], there is a strong tendency to find chemical methods to overcome this challenge [13] an example is the functionalization of the cage with soluble chains [14]. Another approach is not to solve fullerene, itself but to transport it inside other larger chemical species to deliver the cages into a determined environment
Summary
The first report of a carbon nanostructure was C60 done by Kroto and his coworkers in 1985 [1] and it represented in those days one of the major surprises in the history of chemistry due to its unique properties, such as high surface to volume ratio, as well as high thermal and chemical stability, they can either accept or donate electrons and they show a singular symmetric structure [2] These features make fullerenes attractive for different applications in chemistry and in engineering, biology, physics and even medicine and its industrial production has been pursued [3,4,5,6,7,8,9]. Those chemical species should be molecular hosts with certain properties: (a) they should be wide enough to support the presence of a fullerene in their cage; (b) they should have some electronic characteristics that allow the interaction with the outer wall of fullerene; and (c) they should be soluble and stable in the chosen solvent
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